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

• ChemBase ID: 249738
• Molecular Formular: C13H13Cl2NO2
• Molecular Mass: 286.15382
• Monoisotopic Mass: 285.03233402
• SMILES: c1(c(c2c(nc1CCl)cccc2)C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1c(CCl)nc2c(c1C)cccc2.Cl
• InChI: InChI=1S/C13H12ClNO2.ClH/c1-8-9-5-3-4-6-10(9)15-11(7-14)12(8)13(16)17-2;/h3-6H,7H2,1-2H3;1H
• InChIKey: JVBFMQIDEMTWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323327
• PubChem SID: 164305648
• PubChem CID: 16249320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.31553
• LogD (pH = 7.4): 3.3165004
• Log P: 3.3165128
• Molar Refractivity: 66.3905 cm^3
• Polarizability: 26.781046 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%
• Salt Data: HCl