2-amino-6-methoxybenzoic acid

• ChemBase ID: 10239
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cccc(c1C(=O)O)N)OC
• Canonical SMILES: COc1cccc(c1C(=O)O)N
• InChI: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: DYZDIWNRWSNVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-6-methoxybenzoic acid
• Synonyms: 2-Amino-6-methoxybenzoic acid; 2-Carboxy-3-methoxyaniline; 3-Amino-2-carboxyanisole; 6-Methoxyanthranilic acid; 6-Amino-o-anisic acid; 2-Amino-6-methoxybenzoic acid; 2-氨基-6-甲氧基苯甲酸

Database IDs

• CAS Number: 53600-33-2
• MDL Number: MFCD01941328
• PubChem SID: 160973546
• PubChem CID: 2735357

CALCULATED PROPERTIES

• Acid pKa: 4.5889974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15908031
• LogD (pH = 7.4): -1.5834935
• Log P: 1.2942315
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.358717 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >85°C(dec); >85(dec.)°C; 81 - 83°C; ca 85°C dec.
• Hydrophobicity(logP): 0.822

Safety Information

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

Product Information

• Purity: 95%; 97%