4-chloroquinolin-7-ol

• ChemBase ID: 288774
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: Oc1ccc2c(Cl)ccnc2c1
• Canonical SMILES: Oc1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C9H6ClNO/c10-8-3-4-11-9-5-6(12)1-2-7(8)9/h1-5,12H
• InChIKey: SQWLNFPPFMFTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinolin-7-ol
• IUPAC Traditional name: 4-chloroquinolin-7-ol
• Synonyms: 4-Chloro-7-hydroxyquinoline

Database IDs

• CAS Number: 181950-57-2
• PubChem SID: 180674305
• PubChem CID: 21865158

CALCULATED PROPERTIES

• Acid pKa: 8.503031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4217062
• LogD (pH = 7.4): 2.3983946
• Log P: 2.4313798
• Molar Refractivity: 46.765 cm^3
• Polarizability: 19.41598 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%