ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate

• ChemBase ID: 253206
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c(c2c(nc1CC#N)cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CC#N)nc2c(c1C)cccc2
• InChI: InChI=1S/C15H14N2O2/c1-3-19-15(18)14-10(2)11-6-4-5-7-12(11)17-13(14)8-9-16/h4-7H,3,8H2,1-2H3
• InChIKey: NWEQJKBEJLDPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040387
• PubChem SID: 164309116
• PubChem CID: 16227694

CALCULATED PROPERTIES

• Acid pKa: 11.252969
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0851123
• LogD (pH = 7.4): 3.0860796
• Log P: 3.0861542
• Molar Refractivity: 71.7093 cm^3
• Polarizability: 28.49561 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%