(2-chloroquinolin-3-yl)methanol

• ChemBase ID: 101882
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: n1c(c(cc2c1cccc2)CO)Cl
• Canonical SMILES: OCc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C10H8ClNO/c11-10-8(6-13)5-7-3-1-2-4-9(7)12-10/h1-5,13H,6H2
• InChIKey: XLSKEUSDSZNPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroquinolin-3-yl)methanol
• IUPAC Traditional name: (2-chloroquinolin-3-yl)methanol
• Synonyms: (2-chloroquinolin-3-yl)methanol; (2-chloro-3-quinolinyl)methanol

Database IDs

• CAS Number: 125917-60-4
• MDL Number: MFCD03694292
• PubChem SID: 162089182
• PubChem CID: 930708

CALCULATED PROPERTIES

• Acid pKa: 14.432473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1877704
• LogD (pH = 7.4): 2.1877725
• Log P: 2.1877725
• Molar Refractivity: 52.6613 cm^3
• Polarizability: 21.32957 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%; 97%