2-amino-3-methoxybenzoic acid

• ChemBase ID: 68017
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1c(c(ccc1)OC)N)O
• Canonical SMILES: COc1cccc(c1N)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: SXOPCLUOUFQBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3177-80-8
• MDL Number: MFCD00075178
• PubChem SID: 24860772; 162033749
• PubChem CID: 255720

CALCULATED PROPERTIES

• Acid pKa: 1.902254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17040083
• LogD (pH = 7.4): -1.5553384
• Log P: 1.2942315
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.357553 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-170 °C(lit.); 169-172°C

Safety Information

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

Product Information

• Purity: 93%; 95+%; 98%
• Linear Formula: H2NC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 340103

Packaging
1, 5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 340103.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.