2-amino-5-methoxybenzoic acid

• ChemBase ID: 70859
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1c(ccc(c1)OC)N)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: UMKSAURFQFUULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-5-methoxybenzoic acid
• Synonyms: 2-Amino-5-methoxybenzoic acid; 5-Methoxyanthranilic acid; 2-Amino-5-methoxybenzoic acid; 2-氨基-5-甲氧基苯甲酸

Database IDs

• CAS Number: 6705/3/9; 6705-03-9
• MDL Number: MFCD00016509
• Beilstein Number: 777690
• PubChem SID: 24884713; 162036567
• PubChem CID: 277930

CALCULATED PROPERTIES

• Acid pKa: 2.1344907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16391061
• LogD (pH = 7.4): -1.5059057
• Log P: 0.6724074
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.355581 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 152°C; 148-152 °C; 150-152°C; 150-152°C
• Hydrophobicity(logP): 1.146

Safety Information

• Storage Warning: 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-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%
• Linear Formula: (H2N)C6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 665118

Packaging
1, 5 g in glass bottle