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

• ChemBase ID: 805094
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: c1cc2c(cc1OCC)cc(c(n2)Cl)CCCl
• Canonical SMILES: ClCCc1cc2cc(OCC)ccc2nc1Cl
• InChI: InChI=1S/C13H13Cl2NO/c1-2-17-11-3-4-12-10(8-11)7-9(5-6-14)13(15)16-12/h3-4,7-8H,2,5-6H2,1H3
• InChIKey: OKXXKGSLVAINIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948294-49-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.030149
• LogD (pH = 7.4): 4.0301623
• Log P: 4.0301623
• Molar Refractivity: 71.6791 cm^3
• Polarizability: 28.637821 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%