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

• ChemBase ID: 805090
• Molecular Formular: C13H13Cl2N
• Molecular Mass: 254.15502
• Monoisotopic Mass: 253.04250478
• SMILES: c1c(c2c(c(c1)C)cc(c(n2)Cl)CCCl)C
• Canonical SMILES: ClCCc1cc2c(C)ccc(c2nc1Cl)C
• InChI: InChI=1S/C13H13Cl2N/c1-8-3-4-9(2)12-11(8)7-10(5-6-14)13(15)16-12/h3-4,7H,5-6H2,1-2H3
• InChIKey: NKOLGUNGNROCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73930-69-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8578396
• LogD (pH = 7.4): 4.857868
• Log P: 4.857868
• Molar Refractivity: 70.5497 cm^3
• Polarizability: 27.80982 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%