Product Name

  • Name

    Anastrozole

  • EINECS 601-715-6
  • CAS No. 120511-73-1
  • Article Data34
  • CAS DataBase
  • Density 1.085 g/cm3
  • Solubility
  • Melting Point 81 - 82 °C
  • Formula C17H19N5
  • Boiling Point 469.718 °C at 760 mmHg
  • Molecular Weight 293.371
  • Flash Point 237.877 °C
  • Transport Information
  • Appearance crystalline solid
  • Safety 26-37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 120511-73-1 (Anastrozole)
  • Hazard Symbols IrritantXi
  • Synonyms 10-Methoxy-5H-dibenz[b,f]azepine-5-carbonylchloride;1,3-Benzenediacetonitrile,a,a,a',a'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- (9CI);2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropionitrile);2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile;Asiolex;Anastrol;Tetramethyl-5-(1H-1,2,4-triazol-1ylmethyl) 1,3-benzenediacetionitrile;
  • PSA 78.29000
  • LogP 2.92876

Synthetic route

1,2,4-Triazole
288-88-0

1,2,4-Triazole

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With potassium tert-butylate In toluene at 9 - 21℃; for 4.5h;100%
With tetrabutylammomium bromide; potassium hydroxide In water; toluene at 75 - 80℃; for 2h; Solvent; Temperature; Reagent/catalyst;82%
With tetrabutylammomium bromide; potassium carbonate; potassium hydroxide In toluene at 85 - 90℃; for 5h;47%
1,2,4-Triazole
288-88-0

1,2,4-Triazole

3,5-bis(2-cyanopropan-2-yl)benzaldehyde
120511-89-9

3,5-bis(2-cyanopropan-2-yl)benzaldehyde

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With sodium tris(acetoxy)borohydride In tetrahydrofuran at 45 - 55℃; for 7h; Reagent/catalyst; Solvent;90%
4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With sodium azide; sulfuric acid; copper(II) sulfate In methanol; water for 1h; Solvent; Reflux;82%
With hydrogenchloride; sodium nitrite In water at 0 - 20℃; for 9 - 9.5h;81.24%
Stage #1: 4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide With hydrogenchloride; sodium nitrite In water at -5 - 20℃; for 8h;
Stage #2: With urea In water
Stage #3: With ammonia In water; toluene at 0 - 25℃; for 4h;
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrobromide
876514-43-1

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrobromide

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With sodium carbonate In water Product distribution / selectivity;74.7%
1,3,5-Triazine
290-87-9

1,3,5-Triazine

C15H20N4*ClH

C15H20N4*ClH

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
In ethanol for 2h; Heating / reflux;72.49%
anastrozole mesylate
1015083-81-4

anastrozole mesylate

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With ammonia In methanol; water at 18 - 22℃; Product distribution / selectivity;71.5%
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With sodium carbonate In water Product distribution / selectivity;69.5%
With sodium hydrogencarbonate In water Product distribution / selectivity;
In water for 48.5h; Product distribution / selectivity;
α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile
120511-91-3

α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile

sodium triazole
41253-21-8

sodium triazole

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h;52%
In DMF (N,N-dimethyl-formamide) at 20℃; for 18h;
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

sodium triazole
41253-21-8

sodium triazole

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile; sodium triazole In N,N-dimethyl-formamide at 45 - 50℃; for 4h;
Stage #2: With hydrogenchloride; water at 50℃; pH=2;
Stage #3: With ammonia In water at 0 - 5℃; pH=8 - 9;		34%
In N,N-dimethyl-formamide at 20℃; for 1h;34%
In N,N-dimethyl-formamide at 20℃; for 1h;34%
4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

A

2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropionamide

2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropionamide

B

2-[3-(1-carbamoyl-1-methylethyl)-5-[1,2,4]triazol-1-ylmethylphenyl]-isobutyramide
120512-04-1

2-[3-(1-carbamoyl-1-methylethyl)-5-[1,2,4]triazol-1-ylmethylphenyl]-isobutyramide

C

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide With hydrogenchloride; sodium nitrite In water at -5 - 20℃;
Stage #2: With ammonia; water at 0 - 25℃; for 4h;		A 0.36%
B 0.05%
C n/a
...Expand
α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile
120511-91-3

α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 1,2,4-Triazole With sodium methylate In methanol at 20 - 30℃; for 0.25h;
Stage #2: α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile In N,N-dimethyl acetamide at 15 - 55℃; for 3h; Product distribution / selectivity;
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile p-toluenesulfonate salt

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile p-toluenesulfonate salt

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With ammonia In water; toluene for 0.5h; pH=8.5 - 9.0; Product distribution / selectivity;
With ammonia In water; ethyl acetate for 0.5h; pH=8.5 - 9.0; Product distribution / selectivity;
With ammonia In water at 10 - 20℃; for 0.75h; pH=~ 9.00 - 10.00; Product distribution / selectivity;
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile fumarate salt

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile fumarate salt

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With ammonia In water Product distribution / selectivity;
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile oxalate

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile oxalate

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With ammonia In water Product distribution / selectivity;
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

2,2'-[5-(4H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methyl-propionitrile) hydrochloride

2,2'-[5-(4H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methyl-propionitrile) hydrochloride

A

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile
120511-92-4

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile

B

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With sodium carbonate In water; ethyl acetate for 0.333333h; Product distribution / selectivity;
With sodium carbonate In water; ethyl acetate; toluene for 0.25h; Product distribution / selectivity;
...Expand
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 1,2,4-Triazole With sodium hydroxide In 1-methyl-pyrrolidin-2-one at 20 - 60℃; for 14 - 55h;
Stage #2: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile In 1-methyl-pyrrolidin-2-one at -26 - -20℃; for 18 - 26h;
Stage #3: With acetic acid In 1-methyl-pyrrolidin-2-one pH=6.5 - 7; Product distribution / selectivity;
3,5-bis(2-cyanoprop-2-yl)toluene
120511-72-0

3,5-bis(2-cyanoprop-2-yl)toluene

sodium triazole
41253-21-8

sodium triazole

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With N-Bromosuccinimide; dibenzoyl peroxide In N-methyl-acetamide; tetrachloromethane; water
Stage #1: 3,5-bis(2-cyanoprop-2-yl)toluene; sodium triazole In N,N-dimethyl-formamide at 45 - 50℃; for 4h;
Stage #2: With hydrogenchloride In water at 50℃; pH=1 - 2;
Stage #3: With ammonia In water at 0 - 5℃; pH=8 - 9;
1,2,4-Triazole
288-88-0

1,2,4-Triazole

α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile
120511-91-3

α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile

A

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile
120511-92-4

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile

B

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
In acetonitrile
...Expand
Reaxys ID: 12539645

Reaxys ID: 12539645

anastrozol
120511-73-1

anastrozol

3,5-bis(2-cyanoisopropyl)benzylbromide

3,5-bis(2-cyanoisopropyl)benzylbromide

sodium triazole
41253-21-8

sodium triazole

A

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile
120511-92-4

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile

B

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
In isopropyl alcohol Product distribution / selectivity; Heating / reflux;
In N,N-dimethyl-formamide at 5 - 35℃; for 0.5 - 4h; Product distribution / selectivity;
In n-heptane Product distribution / selectivity; Heating / reflux;
In acetone Product distribution / selectivity; Heating / reflux;
In methanol Product distribution / selectivity; Heating / reflux;
...Expand
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

sodium triazole
41253-21-8

sodium triazole

A

3,5-bis(2-cyanoprop-2-yl)toluene
120511-72-0

3,5-bis(2-cyanoprop-2-yl)toluene

B

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile
120511-92-4

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile

C

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
In N,N-dimethyl-formamide at -10 - -5℃; for 0.75h; Product distribution / selectivity;
...Expand
2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile
120511-88-8

2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile

1-(4-toluenesulfonyl)-1H-1,2,4-triazole
13578-51-3

1-(4-toluenesulfonyl)-1H-1,2,4-triazole

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile With sodium hydride In tetrahydrofuran at 70℃; for 0.5h;
Stage #2: 1-(4-toluenesulfonyl)-1H-1,2,4-triazole In ISOPROPYLAMIDE at 20℃; for 0.333333h; Product distribution / selectivity;
Stage #1: 2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile With sodium hydride In 1,4-dioxane at 70 - 85℃; for 0.5 - 0.583333h;
Stage #2: 1-(4-toluenesulfonyl)-1H-1,2,4-triazole In 1,4-dioxane at 10 - 125℃; for 3.33333 - 5h; Product distribution / selectivity;
Stage #1: 2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile With sodium hydride In 1,2-dimethoxyethane at 70℃; for 0.5h;
Stage #2: 1-(4-toluenesulfonyl)-1H-1,2,4-triazole In 1,2-dimethoxyethane at 10 - 100℃; for 3.33333h; Product distribution / selectivity;
Stage #1: 2-[3-(cyano-dimethyl-methyl)-5-hydroxymethyl-phenyl]-2-methyl-propionitrile With sodium hydride In tetrahydrofuran at 70℃; for 0.5h;
Stage #2: 1-(4-toluenesulfonyl)-1H-1,2,4-triazole In tetrahydrofuran at 10 - 100℃; for 3.33333h; Product distribution / selectivity;
1,2,4-Triazole
288-88-0

1,2,4-Triazole

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

A

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile
120511-92-4

α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile

B

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide for 2h; Product distribution / selectivity; Reflux;
With potassium carbonate In toluene at 9 - 21℃; for 4.5h; Overall yield = 71.8 %; Overall yield = 42.14 g;
...Expand
3,5-bis(2-cyanoprop-2-yl)toluene
120511-72-0

3,5-bis(2-cyanoprop-2-yl)toluene

anastrozol
120511-73-1

anastrozol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / 2,2'-azobis(isobutyronitrile) / cyclohexane / 4 h / 25 - 85 °C
2.1: isopropyl alcohol / 5 h / 80 - 85 °C
3.1: hydrogenchloride; sodium nitrite / water / 8 h / -5 - 20 °C
3.2: 4 h / 5 - 25 °C
View Scheme
Multi-step reaction with 3 steps
1.1: N-Bromosuccinimide; acetic acid; 2,2'-azobis(isobutyronitrile) / acetonitrile / 6.5 h / 65 °C / Reflux; Industrial scale
2.1: 3 h / Reflux; Industrial scale
3.1: hydrogenchloride; sodium nitrite / acetonitrile; water / 4 h / 15 - 22 °C / Industrial scale
3.2: 0.5 h / 20 °C / Industrial scale
3.3: 12 h / 12 °C / Industrial scale
View Scheme
dichloro(benzene)ruthenium(II) dimer
37366-09-9

dichloro(benzene)ruthenium(II) dimer

ammonium tetrafluroborate
13826-83-0

ammonium tetrafluroborate

anastrozol
120511-73-1

anastrozol

[Ru(η6-C6H6)(η1-anastrozole)2Cl]BF4

[Ru(η6-C6H6)(η1-anastrozole)2Cl]BF4

Conditions
ConditionsYield
In ethanol for 6h; Reflux; Inert atmosphere;68%
...Expand
dichloro(benzene)ruthenium(II) dimer
37366-09-9

dichloro(benzene)ruthenium(II) dimer

sodium tetraphenyl borate
143-66-8

sodium tetraphenyl borate

anastrozol
120511-73-1

anastrozol

[Ru(η6-C6H6)(η1-anastrozole)2Cl]BPh4

[Ru(η6-C6H6)(η1-anastrozole)2Cl]BPh4

Conditions
ConditionsYield
In ethanol for 6h; Reflux; Inert atmosphere;60%
...Expand
C63H94ClCoN16O14PPt(1+)*C2F3O2(1-)

C63H94ClCoN16O14PPt(1+)*C2F3O2(1-)

anastrozol
120511-73-1

anastrozol

C80H113CoN21O14PPt(2+)*2C2F3O2(1-)

C80H113CoN21O14PPt(2+)*2C2F3O2(1-)

Conditions
ConditionsYield
In water at 40℃; for 24h;58%
Sodium trans-Bis(dimethhyl sulfoxide) tetrachlororuthenate(III)
131759-88-1, 61779-28-0

Sodium trans-Bis(dimethhyl sulfoxide) tetrachlororuthenate(III)

anastrozol
120511-73-1

anastrozol

Na[trans-RuCl4(anastrozole)(dimethyl sulfoxide)]

Na[trans-RuCl4(anastrozole)(dimethyl sulfoxide)]

Conditions
ConditionsYield
In acetone Inert atmosphere; Schlenk technique;56%
Ru(η6-C6H6)oxalate(H2O)

Ru(η6-C6H6)oxalate(H2O)

anastrozol
120511-73-1

anastrozol

Ru(η6-C6H6)oxalate(η1-anastrozole)

Ru(η6-C6H6)oxalate(η1-anastrozole)

Conditions
ConditionsYield
In ethanol for 24h; Inert atmosphere; Reflux;52%
anastrozol
120511-73-1

anastrozol

A

3,5-bis(2-cyanoprop-2-yl)toluene
120511-72-0

3,5-bis(2-cyanoprop-2-yl)toluene

B

2-(3-((1H-1,2,4-triazol-1-yl)methyl)-5-isopropylphenyl)-2-methylpropanenitrile

2-(3-((1H-1,2,4-triazol-1-yl)methyl)-5-isopropylphenyl)-2-methylpropanenitrile

Conditions
ConditionsYield
With tetraethylammonium perchlorate; triethylamine In dimethyl sulfoxide at 20℃; for 9h; Electrolysis; Green chemistry;A 47%
B 26%
silver tetrafluoroborate
14104-20-2

silver tetrafluoroborate

chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium (II)
32993-05-8

chloro(cyclopentadienyl)bis(triphenylphosphine)ruthenium (II)

anastrozol
120511-73-1

anastrozol

Ru(cyclopentadienyl)(PPh3)2(anastrozole)BF4

Ru(cyclopentadienyl)(PPh3)2(anastrozole)BF4

Conditions
ConditionsYield
In acetone for 2h; Inert atmosphere; Schlenk technique; Reflux;36%
...Expand
(η4-1,5-cyclooctadiene)dichlororuthenium(II)

(η4-1,5-cyclooctadiene)dichlororuthenium(II)

anastrozol
120511-73-1

anastrozol

Ru(cyclooctadienyl)(anastrozole)2Cl2

Ru(cyclooctadienyl)(anastrozole)2Cl2

Conditions
ConditionsYield
In acetonitrile at 80℃; under 775.743 Torr; for 48h; Microwave irradiation; Inert atmosphere; Schlenk technique;22%
methanesulfonic acid
75-75-2

methanesulfonic acid

anastrozol
120511-73-1

anastrozol

anastrozole mesylate
1015083-81-4

anastrozole mesylate

Conditions
ConditionsYield
In ethyl acetate Product distribution / selectivity; Acidic conditions;
toluene-4-sulfonic acid
104-15-4

toluene-4-sulfonic acid

anastrozol
120511-73-1

anastrozol

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile p-toluenesulfonate salt

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile p-toluenesulfonate salt

Conditions
ConditionsYield
In acetone at 20 - 25℃; for 13h;
In acetone for 1h;
In toluene for 0.5h; Heating / reflux;
anastrozol
120511-73-1

anastrozol

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

Conditions
ConditionsYield
With hydrogenchloride In isopropyl alcohol; acetone
With hydrogenchloride In water at 20 - 42℃; for 0.5h; Product distribution / selectivity;
(2E)-but-2-enedioic acid
110-17-8

(2E)-but-2-enedioic acid

anastrozol
120511-73-1

anastrozol

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile fumarate salt

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile fumarate salt

Conditions
ConditionsYield
In acetone at 20℃; for 5h; Heating / reflux;
oxalic acid
144-62-7

oxalic acid

anastrozol
120511-73-1

anastrozol

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile oxalate

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methyl)propionitrile oxalate

Conditions
ConditionsYield
In isopropyl alcohol at 20℃; for 4h;

Anastrozole Specification

The Anastrozole, with the CAS registry number 120511-73-1, is also known as 2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile. It belongs to the product categories of Active Pharmaceutical Ingredients; Antineoplastic; All Inhibitors; Anti-neoplastic; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Anastrozole. This chemical's molecular formula is C17H19N5 and molecular weight is 293.37. What's more, its systematic name is 2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile). Its classification codes are: (1)Antineoplastic; (2)Antineoplastic Agents; (3)Antineoplastic agents, hormonal; (4)Aromatase Inhibitors; (5)Drug / Therapeutic Agent; (6)Enzyme inhibitors. This chemical is an aromatase-inhibiting drug approved for treatment of breast cancer after surgery, as well as for metastasis in both pre and post-menopausal women. It is an aromatase inhibitor and it is ued as an antineoplastic. 

Physical properties of Anastrozole are: (1)ACD/LogP: 0.291; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 34.24; (8)ACD/KOC (pH 7.4): 34.31; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.29 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 90.013 cm3; (15)Molar Volume: 270.287 cm3; (16)Polarizability: 35.684×10-24cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.085 g/cm3; (19)Flash Point: 237.877 °C; (20)Enthalpy of Vaporization: 73.213 kJ/mol; (21)Boiling Point: 469.718 °C at 760 mmHg ; (22) Vapour Pressure: 0 mmHg at 25°C.

Chemical synthesis: the synthesis begins with nucleophilic substitution of two benzylic bromides in α,α'-dibromomesitylene (prepared by radical bromination of mesitylene, not shown on the scheme) with cyanide by treatment with potassium cyanide under phase transfer conditions, affording the dinitrile. Exhaustive methylation with methyl iodide and sodium hydride leads to the replacement of the more acidic side chain hydrogen atoms by methyl groups. The treatment with bromine in the presence of benzoyl peroxide leads to the formation of the corresponding benzyl bromide. Reaction of that product with 1,2,4-triazole in the presence of a base completes the synthesis of the aromatase inhibitor.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn2cncn2
(2)Std. InChI: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
(3)Std. InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N

Related Products

Hot Products

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View