methyl 6-cyanopyridine-2-carboxylate

• ChemBase ID: 246770
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(C(=O)OC)cccc1C#N
• Canonical SMILES: COC(=O)c1cccc(n1)C#N
• InChI: InChI=1S/C8H6N2O2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,1H3
• InChIKey: RWTWEJPTYZWMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-cyanopyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-cyanopyridine-2-carboxylate
• Synonyms: methyl 6-cyanopyridine-2-carboxylate; Methyl 6-cyanopicolinate

Database IDs

• CAS Number: 98436-83-0
• MDL Number: MFCD07367924
• PubChem SID: 164302680
• PubChem CID: 29921661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1868472
• LogD (pH = 7.4): 1.1868472
• Log P: 1.1868472
• Molar Refractivity: 40.904 cm^3
• Polarizability: 15.732077 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.096

Product Information

• Purity: 95%; 95+%