ethyl 2-carbamoylpyridine-4-carboxylate

• ChemBase ID: 292509
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O=C(OCC)c1ccnc(C(=O)N)c1
• Canonical SMILES: CCOC(=O)c1ccnc(c1)C(=O)N
• InChI: InChI=1S/C9H10N2O3/c1-2-14-9(13)6-3-4-11-7(5-6)8(10)12/h3-5H,2H2,1H3,(H2,10,12)
• InChIKey: QKJXZPAWGHKWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamoylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-carbamoylpyridine-4-carboxylate
• Synonyms: Ethyl 2-carbamoylisonicotinate

Database IDs

• CAS Number: 166766-77-4
• PubChem SID: 180678040
• PubChem CID: 11790073

CALCULATED PROPERTIES

• Acid pKa: 13.4713955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3523484
• LogD (pH = 7.4): 0.35234925
• Log P: 0.35234892
• Molar Refractivity: 49.3814 cm^3
• Polarizability: 18.605875 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%