methyl 3-(cyanomethyl)-2-methoxypyridine-4-carboxylate

• ChemBase ID: 87305
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c(c(c(cc1)C(=O)OC)CC#N)OC
• Canonical SMILES: N#CCc1c(OC)nccc1C(=O)OC
• InChI: InChI=1S/C10H10N2O3/c1-14-9-7(3-5-11)8(4-6-12-9)10(13)15-2/h4,6H,3H2,1-2H3
• InChIKey: YZYRLZZIWWYORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyanomethyl)-2-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-(cyanomethyl)-2-methoxypyridine-4-carboxylate
• Synonyms: Methyl 3-(cyanomethyl)-2-methoxypyridine-4-carboxylate; Methyl 3-(cyanomethyl)-2-methoxyisonicotinate

Database IDs

• PubChem SID: 162104467
• PubChem CID: 44119202

CALCULATED PROPERTIES

• Acid pKa: 10.758169
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89151233
• LogD (pH = 7.4): 0.8913433
• Log P: 0.8915338
• Molar Refractivity: 52.99 cm^3
• Polarizability: 19.958355 Å^3
• Polar Surface Area: 72.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant