4-chloro-2-propylquinoline

• ChemBase ID: 242669
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1c2c(c(cc1CCC)Cl)cccc2
• Canonical SMILES: CCCc1cc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C12H12ClN/c1-2-5-9-8-11(13)10-6-3-4-7-12(10)14-9/h3-4,6-8H,2,5H2,1H3
• InChIKey: LRIREEDSKZJBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-propylquinoline
• IUPAC Traditional name: 4-chloro-2-propylquinoline
• Synonyms: 4-chloro-2-propylquinoline

Database IDs

• MDL Number: MFCD12114931
• PubChem SID: 164298579
• PubChem CID: 43668418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.001198
• LogD (pH = 7.4): 4.0112896
• Log P: 4.01142
• Molar Refractivity: 58.6035 cm^3
• Polarizability: 24.299774 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.383

Product Information

• Purity: 95%