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

• ChemBase ID: 235400
• Molecular Formular: C19H17Cl2NO2
• Molecular Mass: 362.24978
• Monoisotopic Mass: 361.06363415
• SMILES: c1(c(c2c(nc1CCl)cccc2)c1ccccc1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1c(CCl)nc2c(c1c1ccccc1)cccc2.Cl
• InChI: InChI=1S/C19H16ClNO2.ClH/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;1H
• InChIKey: ZFQMWRZOUKPJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126334-84-7
• MDL Number: MFCD07308434
• PubChem SID: 164291310
• PubChem CID: 18778106

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

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 5.13

Product Information

• Purity: 95%
• Salt Data: HCl