4-chloro-2-methyl-3-(propan-2-yl)quinoline

• ChemBase ID: 249217
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: c1(c(c(nc2c1cccc2)C)C(C)C)Cl
• Canonical SMILES: CC(c1c(C)nc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C13H14ClN/c1-8(2)12-9(3)15-11-7-5-4-6-10(11)13(12)14/h4-8H,1-3H3
• InChIKey: KPJBXWZOABNBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-3-(propan-2-yl)quinoline
• IUPAC Traditional name: 4-chloro-3-isopropyl-2-methylquinoline
• Synonyms: 4-chloro-2-methyl-3-(propan-2-yl)quinoline

Database IDs

• MDL Number: MFCD13191835
• PubChem SID: 164305127
• PubChem CID: 16090586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.079129
• LogD (pH = 7.4): 4.1109033
• Log P: 4.1113243
• Molar Refractivity: 63.5664 cm^3
• Polarizability: 26.06419 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.702

Product Information

• Purity: 95%