2-chloro-3-(3-chloropropyl)-5,8-dimethylquinoline

• ChemBase ID: 805103
• Molecular Formular: C14H15Cl2N
• Molecular Mass: 268.1816
• Monoisotopic Mass: 267.05815485
• SMILES: c1c(c2c(c(c1)C)cc(c(n2)Cl)CCCCl)C
• Canonical SMILES: ClCCCc1cc2c(C)ccc(c2nc1Cl)C
• InChI: InChI=1S/C14H15Cl2N/c1-9-5-6-10(2)13-12(9)8-11(4-3-7-15)14(16)17-13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: MXMFGPUABFDYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-chloropropyl)-5,8-dimethylquinoline
• IUPAC Traditional name: 2-chloro-3-(3-chloropropyl)-5,8-dimethylquinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-5,8-DIMETHYLQUINOLINE

Database IDs

• CAS Number: 948294-59-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3024054
• LogD (pH = 7.4): 5.302437
• Log P: 5.302437
• Molar Refractivity: 75.1507 cm^3
• Polarizability: 29.653276 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%