2-chloro-3-ethyl-7-methylquinoline

• ChemBase ID: 62551
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1c(c(cc2c1cc(cc2)C)CC)Cl
• Canonical SMILES: CCc1cc2ccc(cc2nc1Cl)C
• InChI: InChI=1S/C12H12ClN/c1-3-9-7-10-5-4-8(2)6-11(10)14-12(9)13/h4-7H,3H2,1-2H3
• InChIKey: HYKGZZPUBCBQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-ethyl-7-methylquinoline
• IUPAC Traditional name: 2-chloro-3-ethyl-7-methylquinoline
• Synonyms: 2-Chloro-3-ethyl-7-methyl-quinoline

Database IDs

• MDL Number: MFCD08898642
• PubChem SID: 162028290
• PubChem CID: 18523985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.426507
• LogD (pH = 7.4): 4.426533
• Log P: 4.4265337
• Molar Refractivity: 60.5288 cm^3
• Polarizability: 24.270145 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false