2-amino-4-methoxybenzoic acid

• ChemBase ID: 52962
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1c(cc(cc1)OC)N)O
• Canonical SMILES: COc1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: HHNWXQCVWVVVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-4-methoxybenzoic acid
• Synonyms: 2-Amino-4-methoxybenzoic acid; 4-Methoxyanthranilic acid; 2-Carboxy-5-methoxyaniline; 3-Amino-4-carboxyanisole; 2-Amino-4-methoxybenzoic acid; 2-Amino-p-anisic acid; 2-Amino-4-methoxy-benzoic acid; 2-氨基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 4294-95-5
• MDL Number: MFCD00667729
• PubChem SID: 162057725
• PubChem CID: 351010

CALCULATED PROPERTIES

• Acid pKa: 5.030017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67156136
• LogD (pH = 7.4): -1.0731015
• Log P: 1.2942315
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.356194 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 177°C; 175-180 °C; 175-180°C; ca 171°C dec.
• Hydrophobicity(logP): 1.252

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 721506

Packaging
1 g in glass bottle