1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

• ChemBase ID: 4772
• Molecular Formular: C16H11ClO2
• Molecular Mass: 270.71034
• Monoisotopic Mass: 270.04475727
• SMILES: c1(c(c2c(cc1)cc(cc2)c1ccc(cc1)O)Cl)O
• Canonical SMILES: Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O
• InChI: InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
• InChIKey: YHEHVRSGKUYDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol
• IUPAC Traditional name: 1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol
• Synonyms: 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL

Database IDs

• PubChem SID: 99443590; 160968204
• PubChem CID: 6102690

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.777281
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6045904
• LogD (pH = 7.4): 4.4555907
• Log P: 4.606862
• Molar Refractivity: 76.411 cm^3
• Polarizability: 31.937624 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.35
• LOG S: -4.63
• Solubility (Water): 6.30e-03 g/l

DETAILS

DrugBank - DB07119

Drug information: experimental