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| CAS No.: | 61941-56-8 |
|---|---|
| Name: | 2-(2-amino-3-benzoyl-phenyl)acetic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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|
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| Formula: | C15H13 N O3 . Na |
| Molecular Weight: | 277.255 |
| 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 |
| 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. |
| PSA: | 83.22000 |
| LogP: | 1.37340 |
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7-benzoyl-1,3-dihydroindol-2-one
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; toluene for 5h; Heating; | 86% |
| With sodium hydroxide for 18h; Heating; | 80% |
- 61085-33-4
7-benzoyl-3-methylsulfanyl-1,3-dihydro-indol-2-one
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 2835-77-0
(2-aminophenyl)(phenyl)methanone
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 496-15-1
1-indoline
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 70803-96-2
7-benzoylindole
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 33244-57-4
7-benzoyl-1H-indoline
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 76049-81-5
3-chloro-7-benzoylindole
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
- 100-47-0
benzonitrile
- 61941-56-8
2-amino-3-benzoylbenzeneacetic acid,sodium salt
| Conditions | Yield |
|---|---|
| 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 |
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Chemistry
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
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. |
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.
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 .