ethyl 6-(cyanomethyl)pyridine-3-carboxylate

• ChemBase ID: 795915
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O(C(=O)c1ccc(nc1)CC#N)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)CC#N
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-3-4-9(5-6-11)12-7-8/h3-4,7H,2,5H2,1H3
• InChIKey: XBFIPBRBAAKJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(cyanomethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(cyanomethyl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(cyanomethyl)nicotinate

Database IDs

• CAS Number: 90915-33-6

CALCULATED PROPERTIES

• Acid pKa: 11.800656
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1971482
• LogD (pH = 7.4): 1.1973852
• Log P: 1.1974058
• Molar Refractivity: 50.5899 cm^3
• Polarizability: 19.237494 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%