methyl 6-carbamoylpyridine-2-carboxylate

• ChemBase ID: 288824
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: O=C(OC)c1nc(C(=O)N)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C(=O)N
• InChI: InChI=1S/C8H8N2O3/c1-13-8(12)6-4-2-3-5(10-6)7(9)11/h2-4H,1H3,(H2,9,11)
• InChIKey: HSIMZVAOBIGDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-carbamoylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-carbamoylpyridine-2-carboxylate
• Synonyms: Methyl 6-carbamoylpicolinate

Database IDs

• CAS Number: 108129-47-1
• PubChem SID: 180674355
• PubChem CID: 46856271

CALCULATED PROPERTIES

• Acid pKa: 13.620437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18139127
• LogD (pH = 7.4): 0.18139154
• Log P: 0.1813913
• Molar Refractivity: 44.2608 cm^3
• Polarizability: 16.789114 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%