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

• ChemBase ID: 113434
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: n1c(c(cc2c1cc(cc2)C)CCCl)Cl
• Canonical SMILES: ClCCc1cc2ccc(cc2nc1Cl)C
• InChI: InChI=1S/C12H11Cl2N/c1-8-2-3-9-7-10(4-5-13)12(14)15-11(9)6-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: XIGSAZBADQKAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-7-methylquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-7-methylquinoline
• Synonyms: 2-Chloro-3-(2-chloro-ethyl)-7-methyl-quinoline; 2-CHLORO-3-(2-CHLOROETHYL)-7-METHYLQUINOLINE

Database IDs

• CAS Number: 73863-50-0
• MDL Number: MFCD03001371
• PubChem SID: 162098550
• PubChem CID: 818192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3444233
• LogD (pH = 7.4): 4.3444467
• Log P: 4.344447
• Molar Refractivity: 65.5085 cm^3
• Polarizability: 26.046194 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.289

Product Information

• Purity: 95+%; 98%