ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate

• ChemBase ID: 257087
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: c1(c(c2c(nc1CCl)cccc2)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CCl)nc2c(c1c1ccccc1)cccc2
• InChI: InChI=1S/C19H16ClNO2/c1-2-23-19(22)18-16(12-20)21-15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
• InChIKey: ALIAVAGSVSBXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
• Synonyms: ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD06357857
• PubChem SID: 164312997
• PubChem CID: 2512575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.806818
• LogD (pH = 7.4): 4.807121
• Log P: 4.8071246
• Molar Refractivity: 91.2341 cm^3
• Polarizability: 37.861298 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.13

Product Information

• Purity: 95%