4-amino-2-methoxybenzoic acid

• ChemBase ID: 39712
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(cc(cc1)N)OC)C(=O)O
• Canonical SMILES: COc1cc(N)ccc1C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: OLJXRTRRJSMURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-2-methoxybenzoic acid
• Synonyms: 4-Amino-o-anisic acid; 4-Carboxy-3-methoxyaniline; 4-Amino-2-methoxybenzoic acid; 4-Amino-2-methoxybenzenecarboxylic acid; 4-Amino-2-methoxy-benzoic Acid; 4-Amino-2-methoxybenzoic Acid; NSC 208766; 2-Methoxy-4-aminobenzoic Acid; 4-Amino-2-methoxybenzoic acid; 4-氨基-2-甲氧基苯甲酸

Database IDs

• CAS Number: 2486-80-8
• EC Number: 219-632-5
• MDL Number: MFCD00114479
• PubChem SID: 161003019; 24883413
• PubChem CID: 75599

CALCULATED PROPERTIES

• Acid pKa: 4.4459662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47310165
• LogD (pH = 7.4): -2.229943
• Log P: 0.6442315
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.356834 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 136-137°C; 145-147°C; 149 - 151 °C; 149-153 °C(lit.); 149-158°C; ca 150°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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%; 97%
• Linear Formula: H2NC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 647624

Packaging
5, 25 g in glass bottle