8-benzyl-2-chloroquinoline-3-carbaldehyde

• ChemBase ID: 62474
• Molecular Formular: C17H12ClNO
• Molecular Mass: 281.73628
• Monoisotopic Mass: 281.06074169
• SMILES: n1c(c(cc2c1c(Cc1ccccc1)ccc2)C=O)Cl
• Canonical SMILES: O=Cc1cc2cccc(c2nc1Cl)Cc1ccccc1
• InChI: InChI=1S/C17H12ClNO/c18-17-15(11-20)10-14-8-4-7-13(16(14)19-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2
• InChIKey: NMPZJNNVBWUGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-2-chloroquinoline-3-carbaldehyde
• IUPAC Traditional name: 8-benzyl-2-chloroquinoline-3-carbaldehyde
• Synonyms: 8-Benzyl-2-chloro-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD08898659
• PubChem SID: 162028213
• PubChem CID: 18524035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7594185
• LogD (pH = 7.4): 4.7594185
• Log P: 4.7594185
• Molar Refractivity: 82.1666 cm^3
• Polarizability: 32.165005 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false