6-chloroquinolin-4-ol

• ChemBase ID: 117238
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c12c(nccc1O)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(O)ccn2
• InChI: InChI=1S/C9H6ClNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-5H,(H,11,12)
• InChIKey: XXGUQCVVGPZTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinolin-4-ol
• IUPAC Traditional name: 6-chloroquinolin-4-ol
• Synonyms: 6-Chloroquinolin-4-ol; 6-CHLORO-4-HYDROXYQUINOLINE

Database IDs

• CAS Number: 23432-43-1
• MDL Number: MFCD00024011
• PubChem SID: 162102712
• PubChem CID: 220929

CALCULATED PROPERTIES

• Acid pKa: 10.436303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4312773
• LogD (pH = 7.4): 2.4309862
• Log P: 2.4313798
• Molar Refractivity: 46.765 cm^3
• Polarizability: 19.404964 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.427
• Hydrophobicity(logP): 3.126

Product Information

• Purity: 95%; 95+%; 98%