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

• ChemBase ID: 235026
• Molecular Formular: C14H15Cl2NO2
• Molecular Mass: 300.1804
• Monoisotopic Mass: 299.04798409
• SMILES: c1(c(c2c(nc1CCl)cccc2)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1c(CCl)nc2c(c1C)cccc2.Cl
• InChI: InChI=1S/C14H14ClNO2.ClH/c1-3-18-14(17)13-9(2)10-6-4-5-7-11(10)16-12(13)8-15;/h4-7H,3,8H2,1-2H3;1H
• InChIKey: KUKUZNRWSWRIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07308466
• PubChem SID: 164290936
• PubChem CID: 16196351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6723406
• LogD (pH = 7.4): 3.6733084
• Log P: 3.6733208
• Molar Refractivity: 71.1391 cm^3
• Polarizability: 28.622726 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%
• Salt Data: HCl