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

• ChemBase ID: 805102
• Molecular Formular: C14H15Cl2N
• Molecular Mass: 268.1816
• Monoisotopic Mass: 267.05815485
• SMILES: c1(cc2c(c(c1)C)cc(c(n2)Cl)CCCCl)C
• Canonical SMILES: ClCCCc1cc2c(C)cc(cc2nc1Cl)C
• InChI: InChI=1S/C14H15Cl2N/c1-9-6-10(2)12-8-11(4-3-5-15)14(16)17-13(12)7-9/h6-8H,3-5H2,1-2H3
• InChIKey: JNSSDWOTROHFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948294-58-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.302365
• LogD (pH = 7.4): 5.3024364
• Log P: 5.302437
• Molar Refractivity: 75.1507 cm^3
• Polarizability: 29.653818 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%