3-chloro-2-(chloromethyl)-4-phenylquinoline hydrochloride

• ChemBase ID: 263514
• Molecular Formular: C16H12Cl3N
• Molecular Mass: 324.63218
• Monoisotopic Mass: 323.00353243
• SMILES: n1c(c(c(c2c1cccc2)c1ccccc1)Cl)CCl.Cl
• Canonical SMILES: ClCc1nc2ccccc2c(c1Cl)c1ccccc1.Cl
• InChI: InChI=1S/C16H11Cl2N.ClH/c17-10-14-16(18)15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)19-14;/h1-9H,10H2;1H
• InChIKey: ODQRBZJQYBLQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)-4-phenylquinoline hydrochloride
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)-4-phenylquinoline hydrochloride
• Synonyms: 3-chloro-2-(chloromethyl)-4-phenylquinoline hydrochloride

Database IDs

• MDL Number: MFCD13196100
• PubChem SID: 164319424
• PubChem CID: 45792353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0507207
• LogD (pH = 7.4): 5.0508823
• Log P: 5.0508847
• Molar Refractivity: 79.265 cm^3
• Polarizability: 33.49423 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.026

Product Information

• Purity: 95%