methyl 5-acetamidopyridine-2-carboxylate

• ChemBase ID: 804020
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: n1c(ccc(c1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cn1)NC(=O)C
• InChI: InChI=1S/C9H10N2O3/c1-6(12)11-7-3-4-8(10-5-7)9(13)14-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: XKCNUJFWBOBWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetamidopyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-acetamidopyridine-2-carboxylate
• Synonyms: METHYL 5-ACETAMIDOPYRIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 33919-50-5

CALCULATED PROPERTIES

• Acid pKa: 12.466213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18258213
• LogD (pH = 7.4): 0.18260714
• Log P: 0.18261105
• Molar Refractivity: 50.4174 cm^3
• Polarizability: 18.800055 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%