2-amino-5-acetamidobenzoic acid

• ChemBase ID: 180145
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)C)N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/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)
• InChIKey: GSOHXJQXAKNJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-acetamidobenzoic acid
• IUPAC Traditional name: 2-amino-5-acetamidobenzoic acid
• Synonyms: 5-Acetamidoanthranilic acid; 5-Acetamidoanthranilic acid; 5-Acetamido-2-aminobenzoic acid; 5-乙酰胺基-2-氨基苯甲酸

Database IDs

• CAS Number: 50670-83-2
• EC Number: 256-702-4
• MDL Number: MFCD00060120
• Beilstein Number: 2726882
• PubChem SID: 164236055
• PubChem CID: 170890

CALCULATED PROPERTIES

• Acid pKa: 4.6683316
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.30576456
• LogD (pH = 7.4): -2.0677407
• Log P: 0.68961316
• Molar Refractivity: 52.8776 cm^3
• Polarizability: 18.737585 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 230°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%