methyl 3-amino-2-hydroxybenzoate

• ChemBase ID: 73849
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(C(=O)c1c(c(ccc1)N)O)C
• Canonical SMILES: COC(=O)c1cccc(c1O)N
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,9H2,1H3
• InChIKey: OMWQHVRUXLRZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-hydroxybenzoate
• IUPAC Traditional name: methyl 3-amino-2-hydroxybenzoate
• Synonyms: 3-Aminosalicylic acid methyl ester; Methyl 3-aminosalicylate; 2-Hydroxy-3-(methoxycarbonyl)aniline; 2-Amino-6-(methoxycarbonyl)phenol; Methyl 3-amino-2-hydroxybenzoate

Database IDs

• CAS Number: 35748-34-6
• MDL Number: MFCD09842614
• PubChem SID: 162038768
• PubChem CID: 12782444

CALCULATED PROPERTIES

• Acid pKa: 10.57205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4923927
• LogD (pH = 7.4): 1.4939175
• Log P: 1.4942315
• Molar Refractivity: 44.7646 cm^3
• Polarizability: 16.531906 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82°C; 84 - 86°C; 86-89°C
• Hydrophobicity(logP): 1.281

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%