4-chloro-3-ethyl-2-methylquinoline

• ChemBase ID: 247882
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1c(c(c(c2c1cccc2)Cl)CC)C
• Canonical SMILES: CCc1c(C)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C12H12ClN/c1-3-9-8(2)14-11-7-5-4-6-10(11)12(9)13/h4-7H,3H2,1-2H3
• InChIKey: MYOOCUSHJBZEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-ethyl-2-methylquinoline
• IUPAC Traditional name: 4-chloro-3-ethyl-2-methylquinoline
• Synonyms: 4-chloro-3-ethyl-2-methylquinoline

Database IDs

• MDL Number: MFCD01143109
• PubChem SID: 164303792
• PubChem CID: 790269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.789893
• LogD (pH = 7.4): 3.8238542
• Log P: 3.8243053
• Molar Refractivity: 59.0178 cm^3
• Polarizability: 24.217554 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.303

Product Information

• Purity: 95%