methyl 2-amino-5-hydroxybenzoate

• ChemBase ID: 67838
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1c(ccc(c1)O)N)OC
• Canonical SMILES: COC(=O)c1cc(O)ccc1N
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3
• InChIKey: DWBKSTKVIIRFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-hydroxybenzoate
• IUPAC Traditional name: methyl 2-amino-5-hydroxybenzoate
• Synonyms: Methyl 2-amino-5-hydroxybenzoate

Database IDs

• CAS Number: 1882-72-0
• MDL Number: MFCD05863263
• PubChem SID: 162033573
• PubChem CID: 819940

CALCULATED PROPERTIES

• Acid pKa: 10.08336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4925411
• LogD (pH = 7.4): 1.4933144
• Log P: 1.4942315
• Molar Refractivity: 44.7646 cm^3
• Polarizability: 16.529097 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.641

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%