Alendronate sodium supplier | CasNO.121268-17-5

Name
Alendronate sodium
EINECS 601-766-4
CAS No. 121268-17-5
Article Data20
CAS DataBase
Density 1.857 g/cm³
Solubility Water, double-distilled: 10 mg/mL
Melting Point 245 °C(lit.)
Formula C₄H₁₂NNaO₇P₂^.3(H₂O)
Boiling Point 616.7 °C at 760 mmHg
Molecular Weight 271.079
Flash Point 326.7 °C
Transport Information
Appearance white crystalline solid
Safety 26-36-60
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn,Xi
Synonyms (4-Amino-1-hydroxy-1-phosphono-butyl)phosphonic acid; sodium;Fosamax (TN);Alendronate sodium hydrate;sodium [4-amino-1-hydroxy-1-(hydroxy-oxido-phosphoryl)butyl]phosphonic acid trihydrate;Alendronate sodium hydrate (JAN);Alendronate Sodium (Fosamax);Alendronate Sodium BP;G-704,650;MK-217;
PSA 211.45000
LogP -0.32760

Synthetic route

: 56-12-2
4-amino-n-butyric acid

: 121268-17-5
sodium alendronate

Conditions

Conditions	Yield
Stage #1: 4-amino-n-butyric acid With phosphonic Acid; methanesulfonic acid; phosphorus trichloride at 65℃; Stage #2: With water Reflux; Stage #3: With sodium hydroxide In water	91%
With phosphorous acid; phosphorus trichloride In methanesulfonic acid at 65℃;	82%
Stage #1: 4-amino-n-butyric acid With 1-butyl-3-methylimidazolium Tetrafluoroborate; phosphorous acid; phosphorus trichloride In sulfolane at 75℃; for 3h; Stage #2: With water In sulfolane at 105℃; for 3h; Stage #3: With sodium hydroxide In sulfolane at 0 - 25℃; for 14h; pH=4.6; Reagent/catalyst;	80%

: 183959-44-6
tetraethyl 2-N-phthalimide-1-hydroxybutylidene-1,1-bisphosphonate

: 121268-17-5
sodium alendronate

Conditions

Conditions	Yield
Stage #1: tetraethyl 2-N-phthalimide-1-hydroxybutylidene-1,1-bisphosphonate With hydrogenchloride Heating; Stage #2: With sodium hydroxide pH=4.3 - 4.4;	90%

: 616-45-5
2-pyrrolidinon

: 121268-17-5
sodium alendronate

Conditions

Conditions	Yield
Stage #1: 2-pyrrolidinon With phosphorus trichloride In water at 65 - 110℃; for 7.33333 - 7.41667h; Stage #2: With methanesulfonic acid; phosphorus trichloride at 60 - 75℃; for 9h; Stage #3: With sodium hydroxide; water Product distribution / selectivity; more than 3 stages;	82%
Stage #1: 2-pyrrolidinon With water; phosphorus trichloride at 65 - 110℃; for 7.33333 - 7.41667h; Heating / reflux; Stage #2: With methanesulfonic acid; phosphorus trichloride at 60 - 75℃; for 9h; Stage #3: With sodium hydroxide; methanesulfonic acid; water Product distribution / selectivity; more than 3 stages;	82%
Stage #1: 2-pyrrolidinon With methanesulfonic acid; water; phosphorus trichloride at 20 - 110℃; for 3.33333 - 8.41667h; Heating / reflux; Stage #2: With methanesulfonic acid at 60 - 75℃; for 9h; Stage #3: With sodium hydroxide; methanesulfonic acid; water Product distribution / selectivity; more than 3 stages;	81%

: 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid

: 121268-17-5
sodium alendronate

Conditions

Conditions	Yield
With sodium carbonate In water for 3h; Heating;	79%
With sodium hydroxide In water at 0 - 5℃; for 3h; pH=4.3;
With sodium hydroxide In water at 30 - 70℃;

: 1310-73-2
sodium hydroxide

: 121268-17-5
sodium alendronate

Conditions

Conditions	Yield
Stage #1: 4-amino-n-butyric acid With phosphorous acid; phosphorus trichloride In acetonitrile at 55 - 75℃; for 6 - 9h; Stage #2: With water In acetonitrile at 60 - 100℃; for 4 - 6h; Stage #3: sodium hydroxide at 55 - 65℃; pH=4.4 - 4.8;	69.6%

: C13H31NO8P2Si

: 121268-17-5
sodium alendronate

Conditions

Conditions	Yield
Stage #1: C13H31NO8P2Si With hydrogenchloride In water for 17h; Reflux; Stage #2: With sodium hydroxide In water at 25℃; pH=4.3;	26.84 g

: 75-15-0
carbon disulfide

: 121268-17-5
sodium alendronate

: sodium alendronate dithiocarbamate

Conditions

Conditions	Yield
Stage #1: sodium alendronate With sodium hydroxide In water Cooling with ice; Stage #2: carbon disulfide In water for 24h; Cooling with ice;	95%
With sodium hydroxide In water at 0℃; for 24h;	94%

: C18H26N4O12

: 121268-17-5
sodium alendronate

: C18H34N4O16P2

Conditions

Conditions	Yield
With triethylamine In water at 20℃; for 24h;	92%

: 132178-37-1
2,5-dioxopyrrolidin-1-yl pent-4-ynoate

: 121268-17-5
sodium alendronate

: 952615-43-9
1-hydroxy-4-pent-4-ynamidobutane-1,1-diyldiphosphonic acid

Conditions

Conditions	Yield
Stage #1: sodium alendronate With sodium hydroxide In water pH=8.5; Stage #2: 2,5-dioxopyrrolidin-1-yl pent-4-ynoate In water; acetonitrile at 22℃; for 8h; pH=8.5;	89.9%

: 122-04-3
4-nitro-benzoyl chloride

: 121268-17-5
sodium alendronate

: Na(1+)*C11H15N2O10P2(1-)

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water at 20℃; for 2h; pH=11;	86%

: 69146-58-3
2,3-bis(benzyloxy)benzoyl chloride

: 121268-17-5
sodium alendronate

: 4-N-(2,3-dibenzyloxybenzoyl)aminobutane-1-hydroxy-1,1-bisphosphonic acid disodium

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran at 20℃; for 6h;	81.2%

: 23911-26-4
diethylenetriaminepentaacetic dianhydride

: 121268-17-5
sodium alendronate

: C22H43N5O22P4(2-)*2Na(1+)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 60℃; for 12h; pH=8; Inert atmosphere;	80%

: 866363-70-4
6-azidohexanoic acid 2,5-dioxo-pyrrolidin-1-yl ester

: 121268-17-5
sodium alendronate

: [4-(6-azidohexanamido)-1-hydroxy-1-(hydroxy-oxido-phosphoryl)butyl]phosphonic acid sodium salt

Conditions

Conditions	Yield
With sodium hydroxide In water; acetonitrile at 20℃; pH=Ca. 8.5;	80%
With sodium hydroxide In water; acetonitrile at 20℃; for 25h; pH=8 - 8.5;	70%

: 3392-10-7
tert-butoxycarbonyl-L-proline N-hydroxysuccinimide ester

: 121268-17-5
sodium alendronate

: C14H28N2O10P2

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In water; N,N-dimethyl-formamide at 20℃; for 96h;	75%

: 1393350-27-0
6-aza-5,9-dioxo-9-(1,2-didehydrodibenzo[b,f]azocin-5(6H)-yl)nonanoic acid succinimidyl ester

: 121268-17-5
sodium alendronate

: C23H26N2O9P2

Conditions

Conditions	Yield
With sodium hydroxide In water; dimethyl sulfoxide at 5℃; Darkness;	66%

: 68887-65-0
5-(1H-imidazol-1-yl)pentanoic acid

: 121268-17-5
sodium alendronate

: [1-hydroxy-4-(5-imidazol-1-ylpentanoylamino)-1-phosphonobutyl]phosphonic acid

Conditions

Conditions	Yield
Stage #1: sodium alendronate With N-ethyl-N,N-diisopropylamine In water at 20℃; for 0.5h; Stage #2: 5-(1H-imidazol-1-yl)pentanoic acid With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate In water; N,N-dimethyl-formamide	42%

: trans-4-cycloocten-yl 2,5-dioxo-1-pyrrolidinyl ester carbonic acid

: 121268-17-5
sodium alendronate

: [4-(cyclooct-4-enyloxycarbonylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

Conditions

Conditions	Yield
With triethylamine In water; dimethyl sulfoxide Darkness;	25%

: copper(II) nitrate trihydrate

: galium(III) nitrate monohydrate

: 64-17-5
ethanol

: C17H26N6O5

: 121268-17-5
sodium alendronate

: 1310-73-2
sodium hydroxide

: C21H34CuGaN7O12P2*4NO3(1-)*4Na(1+)*7.1C2H6O

Conditions

Conditions	Yield
Stage #1: copper(II) nitrate trihydrate; galium(III) nitrate monohydrate; C17H26N6O5 In water for 0.25h; Stage #2: sodium alendronate In water for 0.25h; Stage #3: ethanol; sodium hydroxide Further stages;	23%

...Expand

: 121268-17-5
sodium alendronate

: 41696-89-3
3,5-dihexadecyloxybenzoic acid chloride

: 4-N-(3,5-ditetradecyloxybenzoyl)-aminobutane-1-hydroxy-1,1-bisphosphonic acid disodium salt

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; diethyl ether; water at 20℃; for 6h;	13%

: 501-53-1
benzyl chloroformate

: 121268-17-5
sodium alendronate

: 134399-26-1
4-benzyloxycarbonylamino-1-hydroxybutylidene-1,1-bisphosphonic acid

Conditions

Conditions	Yield
With sodium hydroxide at 20℃; for 36h;

: 121268-17-5
sodium alendronate

: 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid

Conditions

Conditions	Yield
With hydrogenchloride; ethanol; water at 20 - 50℃; for 2h;

: 121268-17-5
sodium alendronate

: alendronate monosodium trihydrate

Conditions

Conditions	Yield
With water at 58 - 60℃; pH=4.3 - 4.4;

: 6959-47-3
2-chloromethylpyridine hydrochloride

: 121268-17-5
sodium alendronate

: C16H21N3O7P2(2-)*2Na(1+)

Conditions

Conditions	Yield
With sodium hydroxide In water at 20℃; for 40h; pH=12.1;	> 90 %Chromat.

: 2052-49-5
tetra(n-butyl)ammonium hydroxide

: 121268-17-5
sodium alendronate

: sodium tris(tetrabutylammonium) alendronate

Conditions

Conditions	Yield
In water

: 121268-17-5
sodium alendronate

: calcium alendronate monohydrate

Conditions

Conditions	Yield
With calcium chloride; sodium hydroxide In water at 90℃; for 2h; Reagent/catalyst; Temperature; Time; Concentration;

: 121268-17-5
sodium alendronate

: 920-46-7
Methacryloyl chloride

: methacrylamide alendronate

Conditions

Conditions	Yield
With 4-methoxy-phenol; sodium hydroxide In water at 5 - 20℃; for 3h;

: 121268-17-5
sodium alendronate

: 7585-39-9
β‐cyclodextrin

: C42H70O35*C4H12NO7P2(1-)*Na(1+)

Conditions

Conditions	Yield
In water for 0.05h;

: 50-00-0
formaldehyd

: 121268-17-5
sodium alendronate

: 123-54-6
acetylacetone

: C15H24NO9P2(1-)*Na(1+)

Conditions

Conditions	Yield
In aq. acetate buffer pH=5; Solvent; Temperature; Time; pH-value; Hantzsch Dihydropyridine Synthesis; Heating;

...Expand

: 121268-17-5
sodium alendronate

: 98-74-8
4-Nitrobenzenesulfonyl chloride

: Na(1+)*C10H15N2O11P2S(1-)

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water at 20℃; for 2h; pH=10 - 11;

Alendronate sodium Chemical Properties

Empirical Formula: C₄H₁₈NNaO₁₀P₂
Molecular Weight: 325.1237
Nominal Mass: 325 Da
Average Mass: 325.1237 Da
Monoisotopic Mass: 325.030363 Da
Flash Point: 326.7 °C
Enthalpy of Vaporization: 104.87 kJ/mol
Boiling Point: 616.7 °C at 760 mmHg
Vapour Pressure: 8.72E-18 mmHg at 25 °C
Melting point: 245 °C(lit.)
Storage tempreture: -20 °C
Solubility: Water, double-distilled: 10 mg/mL
Appearance: White crystalline solid
Structure of Alendronate sodium (CAS NO.121268-17-5):

IUPAC Name: Sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate trihydrate
Canonical SMILES: C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]
InChI: InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
InChIKey: DCSBSVSZJRSITC-UHFFFAOYSA-M
Product Category of 2-Chloro-5-nitroanisole (CAS NO.1009-36-5): Miscellaneous Biochemicals;Osteoporosis;Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals;Miscellaneous Compounds

Alendronate sodium Uses

Alendronate sodium (CAS NO.121268-17-5) is a bisphosphonate drug used for osteoporosis and several other bone diseases. And it used for prophylaxis and in treatment of female and male osteoporosis. It has been used for prevention and treatment of corticosteroid-associated osteoporosis together with supplements of calcium and vitamin D, and used for paget's disease.

Alendronate sodium Toxicity Data With Reference

1.		ivn-rat LDLo:30 mg/kg		KSRNAM Kiso to Rinsho. Clinical Report. 28 (1994),3229.
2.		ivn-dog LDLo:10 mg/kg		KSRNAM Kiso to Rinsho. Clinical Report. 28 (1994),3229.

Alendronate sodium Safety Profile

A poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NO_x, PO_x, and NaO.
Hazard Codes: Harmful Xn, Irritant Xi
The Risk Statements:
22: Harmful if swallowed
36/37/38: Irritating to eyes, respiratory system and skin
The Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
WGK Germany: 3

Alendronate sodium Specification

Alendronate sodium , its cas register number is 121268-17-5. It also can be called Fosamax ; Monosodium alendronate ; Alendronic acid monosodium salt ; Fosalan ; Alendros ; Bifosa ; NeoBon ; 4-Amino-1-hydroxybutylidene-1,1-bisphosphonic acid monosodium salt ; and Osteovan . It is marketed alone as well as in combination with vitamin D, and Merck's U.S. patent on alendronate expired in 2008 and Merck lost a series of appeals to block a generic version of the drug from being certified by the U.S. Food and Drug Administration (FDA). Alendronate inhibits osteoclast-mediated bone-resorption.

Product Name

Alendronate sodium

Synthetic route

Alendronate sodium Chemical Properties

Alendronate sodium Uses

Alendronate sodium Toxicity Data With Reference

Alendronate sodium Safety Profile

Alendronate sodium Specification

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