2-chloro-3-(2-chloroethyl)-6-methoxyquinoline

• ChemBase ID: 813223
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: c1cc2c(cc1OC)cc(c(n2)Cl)CCCl
• Canonical SMILES: ClCCc1cc2cc(OC)ccc2nc1Cl
• InChI: InChI=1S/C12H11Cl2NO/c1-16-10-2-3-11-9(7-10)6-8(4-5-13)12(14)15-11/h2-3,6-7H,4-5H2,1H3
• InChIKey: OTXMAJOCDCFNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-6-methoxyquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-6-methoxyquinoline
• Synonyms: 2-CHLORO-3-(2-CHLOROETHYL)-6-METHOXYQUINOLINE

Database IDs

• CAS Number: 887581-15-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.673341
• LogD (pH = 7.4): 3.6733541
• Log P: 3.6733544
• Molar Refractivity: 66.9305 cm^3
• Polarizability: 26.797625 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%