4-(benzyloxy)-2-(chloromethyl)-3-methylquinoline

• ChemBase ID: 814529
• Molecular Formular: C18H16ClNO
• Molecular Mass: 297.77874
• Monoisotopic Mass: 297.09204182
• SMILES: c1cc2c(cc1)c(c(c(n2)CCl)C)OCc1ccccc1
• Canonical SMILES: ClCc1nc2ccccc2c(c1C)OCc1ccccc1
• InChI: InChI=1S/C18H16ClNO/c1-13-17(11-19)20-16-10-6-5-9-15(16)18(13)21-12-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
• InChIKey: PTNAVHVIDBXIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-(chloromethyl)-3-methylquinoline
• IUPAC Traditional name: 4-(benzyloxy)-2-(chloromethyl)-3-methylquinoline
• Synonyms: 4-(benzyloxy)-2-(chloromethyl)-3-methylquinoline

Database IDs

• CAS Number: 356761-10-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6698194
• LogD (pH = 7.4): 4.8764176
• Log P: 4.8798375
• Molar Refractivity: 85.441 cm^3
• Polarizability: 34.50286 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%