methyl 2-(methylamino)-5-nitropyridine-3-carboxylate

• ChemBase ID: 51521
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: [N+](=O)(c1cc(c(nc1)NC)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(cnc1NC)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O4/c1-9-7-6(8(12)15-2)3-5(4-10-7)11(13)14/h3-4H,1-2H3,(H,9,10)
• InChIKey: HTZBLXXWGQTRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(methylamino)-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 2-(methylamino)-5-nitronicotinate

Database IDs

• MDL Number: MFCD16622796
• PubChem SID: 162056284
• PubChem CID: 51072012

CALCULATED PROPERTIES

• Acid pKa: 16.851809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.416263
• LogD (pH = 7.4): 1.4162701
• Log P: 1.4162703
• Molar Refractivity: 53.7584 cm^3
• Polarizability: 18.870474 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 153 °C; 152-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%