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

• ChemBase ID: 805107
• Molecular Formular: C14H15Cl2NO
• Molecular Mass: 284.181
• Monoisotopic Mass: 283.05306947
• SMILES: c1cc2c(cc1OCC)cc(c(n2)Cl)CCCCl
• Canonical SMILES: ClCCCc1cc2cc(OCC)ccc2nc1Cl
• InChI: InChI=1S/C14H15Cl2NO/c1-2-18-12-5-6-13-11(9-12)8-10(4-3-7-15)14(16)17-13/h5-6,8-9H,2-4,7H2,1H3
• InChIKey: HPJPNDYPWRSFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948294-63-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.474716
• LogD (pH = 7.4): 4.474731
• Log P: 4.474731
• Molar Refractivity: 76.2801 cm^3
• Polarizability: 30.478745 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%