methyl 5-cyanopyridine-3-carboxylate

• ChemBase ID: 286866
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=C(OC)c1cncc(C#N)c1
• Canonical SMILES: COC(=O)c1cc(cnc1)C#N
• InChI: InChI=1S/C8H6N2O2/c1-12-8(11)7-2-6(3-9)4-10-5-7/h2,4-5H,1H3
• InChIKey: RLUVYUFWNPLVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyanopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-cyanopyridine-3-carboxylate
• Synonyms: Methyl 5-cyanonicotinate; 5-CYANO-3-PYRIDINECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 106726-82-3
• MDL Number: MFCD07367902
• PubChem SID: 180672397
• PubChem CID: 13623673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6151461
• LogD (pH = 7.4): 0.6151465
• Log P: 0.6151465
• Molar Refractivity: 41.648 cm^3
• Polarizability: 15.721642 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%