3-amino-5-hydroxybenzoic acid

• ChemBase ID: 294370
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O=C(O)c1cc(O)cc(N)c1
• Canonical SMILES: Nc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
• InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-hydroxybenzoic acid
• IUPAC Traditional name: AHBA
• Synonyms: 3-Amino-5-hydroxybenzoic acid

Database IDs

• CAS Number: 76045-71-1
• MDL Number: MFCD06797571
• PubChem SID: 180679901
• PubChem CID: 127115

CALCULATED PROPERTIES

• Acid pKa: 4.5635037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5119757
• LogD (pH = 7.4): -2.2827158
• Log P: 0.3433316
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.462586 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%