Product Name

  • Name

    2-(2-amino-3-benzoyl-phenyl)acetic acid

  • EINECS
  • CAS No. 61941-56-8
  • Article Data3
  • CAS DataBase
  • Density
  • Solubility
  • Melting Point
  • Formula C15H13 N O3 . Na
  • Boiling Point
  • Molecular Weight 277.255
  • Flash Point
  • Transport Information
  • Appearance
  • Safety Poison by subcutaneous, intramuscular, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and Na2O.
  • Risk Codes
  • Molecular Structure Molecular Structure of 61941-56-8 (2-(2-amino-3-benzoyl-phenyl)acetic acid)
  • Hazard Symbols
  • Synonyms Benzeneaceticacid, 2-amino-3-benzoyl-, monosodium salt (9CI); AHR 5850; AHR 5850D; Amfenacsodium; Phenazox; Sodium (2-amino-3-benzoylphenyl)acetate; Sodium2-amino-3-benzoylbenzeneacetate
  • PSA 83.22000
  • LogP 1.37340

Synthetic route

7-benzoyl-1,3-dihydroindol-2-one
51135-38-7

7-benzoyl-1,3-dihydroindol-2-one

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
With sodium hydroxide In ethanol; toluene for 5h; Heating;86%
With sodium hydroxide for 18h; Heating;80%
7-benzoyl-3-methylsulfanyl-1,3-dihydro-indol-2-one
61085-33-4

7-benzoyl-3-methylsulfanyl-1,3-dihydro-indol-2-one

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 94 percent / Raney nickel / tetrahydrofuran / 0.17 h
2: 80 percent / 3N aq. NaOH / 18 h / Heating
View Scheme
(2-Amino-3-benzoyl-phenyl)-methylsulfanyl-acetic acid ethyl ester

(2-Amino-3-benzoyl-phenyl)-methylsulfanyl-acetic acid ethyl ester

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 3N aq. HCl / CH2Cl2 / 2 h / Heating
2: 94 percent / Raney nickel / tetrahydrofuran / 0.17 h
3: 80 percent / 3N aq. NaOH / 18 h / Heating
View Scheme
C18H20NO3S(1+)*Cl(1-)

C18H20NO3S(1+)*Cl(1-)

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: Et3N / CH2Cl2 / -70 - 20 °C
2: 3N aq. HCl / CH2Cl2 / 2 h / Heating
3: 94 percent / Raney nickel / tetrahydrofuran / 0.17 h
4: 80 percent / 3N aq. NaOH / 18 h / Heating
View Scheme
(2-aminophenyl)(phenyl)methanone
2835-77-0

(2-aminophenyl)(phenyl)methanone

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: tert-butyl hypochlorite / CH2Cl2 / 1 h / -70 °C
2: Et3N / CH2Cl2 / -70 - 20 °C
3: 3N aq. HCl / CH2Cl2 / 2 h / Heating
4: 94 percent / Raney nickel / tetrahydrofuran / 0.17 h
5: 80 percent / 3N aq. NaOH / 18 h / Heating
View Scheme
1-indoline
496-15-1

1-indoline

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 80 percent / BCl3, AlCl3 / toluene / 16 h / Heating
2: MnO2 / CH2Cl2 / 18 h / Heating
3: N-chlorosuccinimide / CH2Cl2 / 1 h / 15 - 20 °C
4: 70percent aq. H3PO4 / 2-methoxy-ethanol / 8 h / Heating
5: 86 percent / 50percent aq. sodium hydroxide / toluene; ethanol / 5 h / Heating
View Scheme
7-benzoylindole
70803-96-2

7-benzoylindole

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N-chlorosuccinimide / CH2Cl2 / 1 h / 15 - 20 °C
2: 70percent aq. H3PO4 / 2-methoxy-ethanol / 8 h / Heating
3: 86 percent / 50percent aq. sodium hydroxide / toluene; ethanol / 5 h / Heating
View Scheme
7-benzoyl-1H-indoline
33244-57-4

7-benzoyl-1H-indoline

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: MnO2 / CH2Cl2 / 18 h / Heating
2: N-chlorosuccinimide / CH2Cl2 / 1 h / 15 - 20 °C
3: 70percent aq. H3PO4 / 2-methoxy-ethanol / 8 h / Heating
4: 86 percent / 50percent aq. sodium hydroxide / toluene; ethanol / 5 h / Heating
View Scheme
3-chloro-7-benzoylindole
76049-81-5

3-chloro-7-benzoylindole

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 70percent aq. H3PO4 / 2-methoxy-ethanol / 8 h / Heating
2: 86 percent / 50percent aq. sodium hydroxide / toluene; ethanol / 5 h / Heating
View Scheme
benzonitrile
100-47-0

benzonitrile

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 80 percent / BCl3, AlCl3 / toluene / 16 h / Heating
2: MnO2 / CH2Cl2 / 18 h / Heating
3: N-chlorosuccinimide / CH2Cl2 / 1 h / 15 - 20 °C
4: 70percent aq. H3PO4 / 2-methoxy-ethanol / 8 h / Heating
5: 86 percent / 50percent aq. sodium hydroxide / toluene; ethanol / 5 h / Heating
View Scheme
2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

2-amino-3-(phenylmethyl)benzeneacetic acid, sodium salt
126849-29-4

2-amino-3-(phenylmethyl)benzeneacetic acid, sodium salt

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In water at 50 - 60℃; for 32h;56%
2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

2-amino-3-(hydroxyphenylmethyl)benzeneacetic acid, sodium salt
79588-33-3

2-amino-3-(hydroxyphenylmethyl)benzeneacetic acid, sodium salt

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In water Ambient temperature;53%
zinc(II) sulfate heptahydrate

zinc(II) sulfate heptahydrate

2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

2-amino-3-benzoylbenzeneacetic acid, zinc salt

2-amino-3-benzoylbenzeneacetic acid, zinc salt

Conditions
ConditionsYield
In water
2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

methyl iodide
74-88-4

methyl iodide

methyl 2-amino-3-benzoylphenylacetate
61941-58-0

methyl 2-amino-3-benzoylphenylacetate

Conditions
ConditionsYield
In N-methyl-acetamide3.5 gms. (90%)
2-amino-3-benzoylbenzeneacetic acid,sodium salt
61941-56-8

2-amino-3-benzoylbenzeneacetic acid,sodium salt

ethyl iodide
75-03-6

ethyl iodide

2-amino-3-benzoylbenzeneacetic acid,ethyl ester
61941-57-9

2-amino-3-benzoylbenzeneacetic acid,ethyl ester

Conditions
ConditionsYield
In N-methyl-acetamide1.7 gms. (61.0%)

Amfenac sodium Chemical Properties

Molecule structure of Amfenac sodium (CAS NO.61941-56-8):

IUPAC Name: Sodium 2-(2-amino-3-benzoylphenyl)acetate 
Molecular Weight: 277.25045 g/mol
Molecular Formula: C15H12NNaO3 
Boiling Point: 520 °C at 760 mmHg
Flash Point: 268.3 °C
Enthalpy of Vaporization: 83.47 kJ/mol
Vapour Pressure: 1.22E-11 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Tautomer Count: 4
Exact Mass: 277.071488
MonoIsotopic Mass: 277.071488
Topological Polar Surface Area: 83.2
Heavy Atom Count: 20
Complexity: 342
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)CC(=O)[O-])N.[Na+]
InChI: InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1
InChIKey of Amfenac sodium (CAS NO.61941-56-8): MJAQSCHBMPGJES-UHFFFAOYSA-M

Amfenac sodium Toxicity Data With Reference

1.    

orl-rat LD50:311 mg/kg

     AGACBH    Agents and Actions, A Swiss Journal of Pharmacology. 7 (1977),133.
2.    

ipr-rat LD50:240 mg/kg

     JTSCDR    Journal of Toxicological Sciences. 9 (1984),87.
3.    

scu-rat LD50:240 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 16 (1985),1461.
4.    

ivn-rat LD50:277 mg/kg

     JTSCDR    Journal of Toxicological Sciences. 9 (1984),87.
5.    

ims-rat LD50:277 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 16 (1985),1461.
6.    

orl-mus LD50:615 mg/kg

     AGACBH    Agents and Actions, A Swiss Journal of Pharmacology. 7 (1977),133.
7.    

ipr-mus LD50:540 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 16 (1985),1461.
8.    

scu-mus LD50:580 mg/kg

     JTSCDR    Journal of Toxicological Sciences. 9 (1984),87.
9.    

ivn-mus LD50:550 mg/kg

     JTSCDR    Journal of Toxicological Sciences. 9 (1984),87.
10.    

ims-mus LD50:540 mg/kg

     JTSCDR    Journal of Toxicological Sciences. 9 (1984),87.

Amfenac sodium Safety Profile

Poison by subcutaneous, intramuscular, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and Na2O.

Amfenac sodium Specification

 Amfenac sodium (CAS NO.61941-56-8) is also named as 2-Amino-3-benzoylbenzeneacetic acid sodium salt ; AHR 5850 ; AHR 5850D ; Phenazox ; Sodium (2-amino-3-benzoylphenyl)acetate ; Sodium 2-amino-3-benzoylbenzeneacetate ; Benzeneacetic acid, 2-amino-3-benzoyl-, monosodium salt .

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