2,7-dichloro-3-(3-chloropropyl)quinoline

• ChemBase ID: 805114
• Molecular Formular: C12H10Cl3N
• Molecular Mass: 274.5735
• Monoisotopic Mass: 272.98788237
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCCl)Cl
• Canonical SMILES: ClCCCc1cc2ccc(cc2nc1Cl)Cl
• InChI: InChI=1S/C12H10Cl3N/c13-5-1-2-9-6-8-3-4-10(14)7-11(8)16-12(9)15/h3-4,6-7H,1-2,5H2
• InChIKey: CDPLEQMAPNHTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-3-(3-chloropropyl)quinoline
• IUPAC Traditional name: 2,7-dichloro-3-(3-chloropropyl)quinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-7-CHLOROQUINOLINE

Database IDs

• CAS Number: 159383-55-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8796372
• LogD (pH = 7.4): 4.879639
• Log P: 4.879639
• Molar Refractivity: 69.8731 cm^3
• Polarizability: 27.995808 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%