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

• ChemBase ID: 249739
• Molecular Formular: C18H15Cl2NO2
• Molecular Mass: 348.2232
• Monoisotopic Mass: 347.04798409
• SMILES: c1(c(c2c(nc1CCl)cccc2)c1ccccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1c(CCl)nc2c(c1c1ccccc1)cccc2.Cl
• InChI: InChI=1S/C18H14ClNO2.ClH/c1-22-18(21)17-15(11-19)20-14-10-6-5-9-13(14)16(17)12-7-3-2-4-8-12;/h2-10H,11H2,1H3;1H
• InChIKey: FMGWRXCQHDBSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324820
• PubChem SID: 164305649
• PubChem CID: 16249196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4500093
• LogD (pH = 7.4): 4.450313
• Log P: 4.450317
• Molar Refractivity: 86.4855 cm^3
• Polarizability: 36.014885 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 200°C
• Hydrophobicity(logP): 4.601

Product Information

• Purity: 95%
• Salt Data: HCl