4-amino-3-methoxybenzoic acid

• ChemBase ID: 67107
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1cc(c(cc1)N)OC)O
• Canonical SMILES: COc1cc(ccc1N)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: JNFGLYJROFAOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-3-methoxybenzoic acid
• Synonyms: 3-methoxy-4-aminobenzoic acid; 4-Amino-3-methoxybenzoic acid; 4-Amino-3-methoxybenzoic acid; 4-氨基-3-甲氧基苯甲酸

Database IDs

• CAS Number: 2486-69-3; 41608-64-4
• MDL Number: MFCD00016539
• PubChem SID: 24861458; 162032843
• PubChem CID: 288057

CALCULATED PROPERTIES

• Acid pKa: 4.562014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38912675
• LogD (pH = 7.4): -2.1543713
• Log P: 0.4717496
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.355656 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188 °C(lit.); 186-188°C; 186-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: H2NC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 347027

Application
Key building block for the efficient synthesis of carbazole alkaloids mukonine and mukonidine via oxidative annulation.1
Packaging
1, 5 g in glass bottle