2-chloro-3-(3-chloropropyl)-8-methylquinoline

• ChemBase ID: 805120
• Molecular Formular: C13H13Cl2N
• Molecular Mass: 254.15502
• Monoisotopic Mass: 253.04250478
• SMILES: c1c(c2c(cc1)cc(c(n2)Cl)CCCCl)C
• Canonical SMILES: ClCCCc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C13H13Cl2N/c1-9-4-2-5-10-8-11(6-3-7-14)13(15)16-12(9)10/h2,4-5,8H,3,6-7H2,1H3
• InChIKey: YLULXVPJZVNWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-chloropropyl)-8-methylquinoline
• IUPAC Traditional name: 2-chloro-3-(3-chloropropyl)-8-methylquinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-8-METHYLQUINOLINE

Database IDs

• CAS Number: 948290-29-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.789003
• LogD (pH = 7.4): 4.7890153
• Log P: 4.789016
• Molar Refractivity: 70.1095 cm^3
• Polarizability: 27.889023 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%