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| CAS No.: | 50670-83-2 |
|---|---|
| Name: | 5-Acetamidoanthranilic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H10N2O3 |
| Molecular Weight: | 194.19 |
| Synonyms: | Benzoicacid, 5-acetamido-2-amino- (6CI);1-Amino-2-carboxy-4-acetamidobenzene;5-Acetylamino-2-aminobenzoic acid; |
| EINECS: | 256-702-4 |
| Density: | 1.414 g/cm3 |
| Melting Point: | 230 °C (dec.) |
| Boiling Point: | 365.8 °C at 760 mmHg |
| Flash Point: | 175.1 °C |
| Appearance: | Grey to white, sensitive to moisture |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 92.42000 |
| LogP: | 1.57960 |
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Specification
The IUPAC name of Benzoic acid,5-(acetylamino)-2-amino- is 5-acetamido-2-aminobenzoic acid. With the CAS registry number 50670-83-2, it is also named as 5-Acetamidoanthranilic Acid. The product's category is Intermediates of Dyes and Pigments. Additionally, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of Benzoic acid,5-(acetylamino)-2-amino- can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -1.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.676; (13)Molar Refractivity: 51.69 cm3; (14)Molar Volume: 137.3 cm3; (15)Polarizability: 20.49×10-24 cm3; (16)Surface Tension: 71.2 dyne/cm; (17)Enthalpy of Vaporization: 64.59 kJ/mol; (18)Vapour Pressure: 5.38E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 8; (21)Exact Mass: 194.069142; (22)MonoIsotopic Mass: 194.069142; (23)Topological Polar Surface Area: 92.4; (24)Heavy Atom Count: 14; (25)Complexity: 242.
Uses of Benzoic acid,5-(acetylamino)-2-amino-: It can react with 2,6-difluorobenzoyl chloride to get N-[2-(2,6-difluoro-phenyl)-4-oxo-4H-benzo[d][1,3]oxazin-6-yl]-acetamide. This reaction which is cyclization needs reagent Et3N and solvent toluene at temperature of 50 °C. The reaction time is 1 hours. The yield is 95%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(ccc1N)NC(=O)C
2. InChI:InChI=1/C9H10N2O3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,10H2,1H3,(H,11,12)(H,13,14)