2-aminobenzene-1,3-diol

• ChemBase ID: 288414
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: Oc1cccc(O)c1N
• Canonical SMILES: Oc1cccc(c1N)O
• InChI: InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2
• InChIKey: JEPCLNGRAIMPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1,3-diol
• IUPAC Traditional name: 2-aminobenzene-1,3-diol
• Synonyms: 2-Amino-1,3-benzenediol; 2-Aminoresorcinol

Database IDs

• CAS Number: 3163-15-3
• PubChem SID: 180673945
• PubChem CID: 69451

CALCULATED PROPERTIES

• Acid pKa: 10.098819
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.48296443
• LogD (pH = 7.4): 0.5354559
• Log P: 0.53718925
• Molar Refractivity: 34.7202 cm^3
• Polarizability: 12.693601 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%