2-chloro-3-(3-chloropropyl)-7-ethylquinoline

• ChemBase ID: 805115
• Molecular Formular: C14H15Cl2N
• Molecular Mass: 268.1816
• Monoisotopic Mass: 267.05815485
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCCl)CC
• Canonical SMILES: ClCCCc1cc2ccc(cc2nc1Cl)CC
• InChI: InChI=1S/C14H15Cl2N/c1-2-10-5-6-11-9-12(4-3-7-15)14(16)17-13(11)8-10/h5-6,8-9H,2-4,7H2,1H3
• InChIKey: RBMYXDDJVXBWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-chloropropyl)-7-ethylquinoline
• IUPAC Traditional name: 2-chloro-3-(3-chloropropyl)-7-ethylquinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-7-ETHYLQUINOLINE

Database IDs

• CAS Number: 948290-11-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.233562
• LogD (pH = 7.4): 5.233584
• Log P: 5.2335844
• Molar Refractivity: 74.7105 cm^3
• Polarizability: 29.732548 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%