methyl 3-amino-5-hydroxybenzoate

• ChemBase ID: 76027
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(C(=O)c1cc(cc(c1)O)N)C
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)O
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,9H2,1H3
• InChIKey: DMNGQQIFOZYIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-hydroxybenzoate
• IUPAC Traditional name: methyl 3-amino-5-hydroxybenzoate
• Synonyms: 3-Amino-5-(methoxycarbonyl)phenol; 3-Hydroxy-5-(methoxycarbonyl)aniline; Methyl 3-amino-5-hydroxybenzoate

Database IDs

• CAS Number: 67973-80-2
• MDL Number: MFCD09263220
• PubChem SID: 162040945
• PubChem CID: 12438277

CALCULATED PROPERTIES

• Acid pKa: 9.437009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.843831
• LogD (pH = 7.4): 0.84028226
• Log P: 0.8442315
• Molar Refractivity: 44.7646 cm^3
• Polarizability: 16.528982 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124.5-125.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%