5-aminobenzene-1,3-diol

• ChemBase ID: 281628
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(cc(cc(c1)O)O)N
• Canonical SMILES: Nc1cc(O)cc(c1)O
• InChI: InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2
• InChIKey: PDCMTKJRBAZZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminobenzene-1,3-diol
• IUPAC Traditional name: 5-aminobenzene-1,3-diol
• Synonyms: 5-aminobenzene-1,3-diol

Database IDs

• MDL Number: MFCD19159800
• PubChem SID: 180667159
• PubChem CID: 410751

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.554758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5328259
• LogD (pH = 7.4): 0.5341191
• Log P: 0.53718925
• Molar Refractivity: 34.7202 cm^3
• Polarizability: 12.691849 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.419

Product Information

• Purity: 95%