ethyl 5-(cyanomethyl)pyridine-2-carboxylate

• ChemBase ID: 51198
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c(C(=O)OCC)ccc(c1)CC#N
• Canonical SMILES: CCOC(=O)c1ccc(cn1)CC#N
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-4-3-8(5-6-11)7-12-9/h3-4,7H,2,5H2,1H3
• InChIKey: BFFCNSAQWVHNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(cyanomethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-(cyanomethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 5-(cyanomethyl)-2-pyridinecarboxylate

Database IDs

• CAS Number: 913839-59-5
• MDL Number: MFCD16140285
• PubChem SID: 162055961
• PubChem CID: 50853204

CALCULATED PROPERTIES

• Acid pKa: 12.256348
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99730855
• LogD (pH = 7.4): 0.9973985
• Log P: 0.99740577
• Molar Refractivity: 50.5899 cm^3
• Polarizability: 19.242548 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C @ 0.01mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%