3-(2,6-dichlorophenyl)benzene-1,2-diol

• ChemBase ID: 2956
• Molecular Formular: C12H8Cl2O2
• Molecular Mass: 255.09672
• Monoisotopic Mass: 253.99013486
• SMILES: c1(c(O)c(O)ccc1)c1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1c1cccc(c1O)O)Cl
• InChI: InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H
• InChIKey: MCZUCSAAGDCHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)benzene-1,2-diol
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)benzene-1,2-diol
• Synonyms: 2',6'-Dichloro-Biphenyl-2,6-Diol

Database IDs

• PubChem SID: 160966403; 46508347
• PubChem CID: 446948

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.915593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2212644
• LogD (pH = 7.4): 4.208471
• Log P: 4.22143
• Molar Refractivity: 64.7656 cm^3
• Polarizability: 26.234377 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.23
• LOG S: -3.51
• Solubility (Water): 7.84e-02 g/l

DETAILS

DrugBank - DB03259

Drug information: experimental