2-chloro-3-(2-chloroethyl)-5,7-dimethylquinoline

• ChemBase ID: 807577
• Molecular Formular: C13H13Cl2N
• Molecular Mass: 254.15502
• Monoisotopic Mass: 253.04250478
• SMILES: c1(cc2c(c(c1)C)cc(c(n2)Cl)CCCl)C
• Canonical SMILES: ClCCc1cc2c(C)cc(cc2nc1Cl)C
• InChI: InChI=1S/C13H13Cl2N/c1-8-5-9(2)11-7-10(3-4-14)13(15)16-12(11)6-8/h5-7H,3-4H2,1-2H3
• InChIKey: JHMUFZJILWKYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-5,7-dimethylquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-5,7-dimethylquinoline
• Synonyms: 2-CHLORO-3-(2-CHLOROETHYL)-5,7-DIMETHYLQUINOLINE

Database IDs

• CAS Number: 893724-64-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8578024
• LogD (pH = 7.4): 4.8578677
• Log P: 4.857868
• Molar Refractivity: 70.5497 cm^3
• Polarizability: 27.810352 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%