4-(3,4-dihydroxyphenyl)benzene-1,2-diol

• ChemBase ID: 112857
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: Oc1c(O)cc(cc1)c1cc(O)c(O)cc1
• Canonical SMILES: Oc1ccc(cc1O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C12H10O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,13-16H
• InChIKey: MZEFNGQKJROKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydroxyphenyl)benzene-1,2-diol
• IUPAC Traditional name: 4-(3,4-dihydroxyphenyl)benzene-1,2-diol
• Synonyms: 3,3',4,4'-TETRAHYDROXYBIPHENYL

Database IDs

• PubChem SID: 162106794
• PubChem CID: 97579

CALCULATED PROPERTIES

• Acid pKa: 8.893099
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.4060354
• LogD (pH = 7.4): 2.3924694
• Log P: 2.40621
• Molar Refractivity: 59.1178 cm^3
• Polarizability: 23.683535 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226232

MP Biomedicals Rare Chemical collection