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

• ChemBase ID: 312503
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: n1c(c(cc2c1cc(cc2)OC)CCCl)Cl
• Canonical SMILES: ClCCc1cc2ccc(cc2nc1Cl)OC
• InChI: InChI=1S/C12H11Cl2NO/c1-16-10-3-2-8-6-9(4-5-13)12(14)15-11(8)7-10/h2-3,6-7H,4-5H2,1H3
• InChIKey: PTQQTMBBFHOZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-7-methoxyquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-7-methoxyquinoline
• Synonyms: 2-chloro-3-(2-chloroethyl)-7-methoxyquinoline

Database IDs

• CAS Number: 73863-51-1
• MDL Number: MFCD04971676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.673332
• LogD (pH = 7.4): 3.6733541
• Log P: 3.6733544
• Molar Refractivity: 66.9305 cm^3
• Polarizability: 26.79982 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%