5-(chloromethyl)quinolin-8-ol

• ChemBase ID: 114767
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c12c(c(ccc2O)CCl)cccn1
• Canonical SMILES: ClCc1ccc(c2c1cccn2)O
• InChI: InChI=1S/C10H8ClNO/c11-6-7-3-4-9(13)10-8(7)2-1-5-12-10/h1-5,13H,6H2
• InChIKey: JGOBHUWKRDXZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)quinolin-8-ol
• IUPAC Traditional name: 5-(chloromethyl)quinolin-8-ol
• Synonyms: 5-Chloromethyl-quinolin-8-ol hydrochloride

Database IDs

• CAS Number: 4053-45-6
• MDL Number: MFCD01790514
• PubChem SID: 162099658
• PubChem CID: 416881

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.826651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3762045
• LogD (pH = 7.4): 2.3970757
• Log P: 2.4145772
• Molar Refractivity: 51.8271 cm^3
• Polarizability: 21.203657 Å^3
• Polar Surface Area: 33.12 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 3.616

Product Information

• Purity: 95%
• Salt Data: HCl