4-chloro-2-methyl-6-(propan-2-yloxy)quinoline

• ChemBase ID: 278955
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c12c(nc(cc1Cl)C)ccc(c2)OC(C)C
• Canonical SMILES: CC(Oc1ccc2c(c1)c(Cl)cc(n2)C)C
• InChI: InChI=1S/C13H14ClNO/c1-8(2)16-10-4-5-13-11(7-10)12(14)6-9(3)15-13/h4-8H,1-3H3
• InChIKey: LSUCFUOMBWNQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(propan-2-yloxy)quinoline
• IUPAC Traditional name: 4-chloro-6-isopropoxy-2-methylquinoline
• Synonyms: 4-chloro-2-methyl-6-(propan-2-yloxy)quinoline

Database IDs

• MDL Number: MFCD09907368
• PubChem SID: 164334865
• PubChem CID: 22693554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4639025
• LogD (pH = 7.4): 3.4817939
• Log P: 3.482027
• Molar Refractivity: 65.0062 cm^3
• Polarizability: 26.784985 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.411

Product Information

• Purity: 95%