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

• ChemBase ID: 805099
• Molecular Formular: C13H13Cl2N
• Molecular Mass: 254.15502
• Monoisotopic Mass: 253.04250478
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCl)CC
• Canonical SMILES: ClCCc1cc2ccc(cc2nc1Cl)CC
• InChI: InChI=1S/C13H13Cl2N/c1-2-9-3-4-10-8-11(5-6-14)13(15)16-12(10)7-9/h3-4,7-8H,2,5-6H2,1H3
• InChIKey: JBRADVDITOJYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948294-55-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7889953
• LogD (pH = 7.4): 4.7890153
• Log P: 4.789016
• Molar Refractivity: 70.1095 cm^3
• Polarizability: 27.888884 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%