methyl 6-acetamidopyridine-3-carboxylate

• ChemBase ID: 41950
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(C(=O)OC)cnc(NC(=O)C)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)NC(=O)C
• InChI: InChI=1S/C9H10N2O3/c1-6(12)11-8-4-3-7(5-10-8)9(13)14-2/h3-5H,1-2H3,(H,10,11,12)
• InChIKey: UVGHZQJGBJMCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-acetamidopyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-acetamidopyridine-3-carboxylate
• Synonyms: Methyl 6-(acetylamino)nicotinate; Methyl 6-(acetylamino)pyridine-3-carboxylate; Methyl 6-(acetamido)nicotinate

Database IDs

• CAS Number: 98953-23-2
• MDL Number: MFCD05663798
• PubChem SID: 162046713
• PubChem CID: 2764196

CALCULATED PROPERTIES

• Acid pKa: 11.942228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59100866
• LogD (pH = 7.4): 0.59120375
• Log P: 0.59121823
• Molar Refractivity: 51.1029 cm^3
• Polarizability: 18.796675 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%