methyl 2-cyanopyridine-4-carboxylate

• ChemBase ID: 68369
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: C(=O)(c1ccnc(c1)C#N)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)C#N
• InChI: InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,1H3
• InChIKey: ORVHMLCJEKDDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyanopyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-cyanopyridine-4-carboxylate
• Synonyms: Methyl 2-cyanoisonicotinate; methyl 2-cyanopyridine-4-carboxylate

Database IDs

• CAS Number: 94413-64-6
• MDL Number: MFCD07367894
• PubChem SID: 162034100
• PubChem CID: 12132796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0009965
• LogD (pH = 7.4): 1.0009968
• Log P: 1.0009968
• Molar Refractivity: 41.276 cm^3
• Polarizability: 15.7264185 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.496

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%