N-methyl-2-(methylamino)-5-nitropyridine-3-carboxamide

• ChemBase ID: 51520
• Molecular Formular: C8H10N4O3
• Molecular Mass: 210.19
• Monoisotopic Mass: 210.0752902
• SMILES: [N+](=O)(c1cc(c(nc1)NC)C(=O)NC)[O-]
• Canonical SMILES: CNC(=O)c1cc(cnc1NC)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N4O3/c1-9-7-6(8(13)10-2)3-5(4-11-7)12(14)15/h3-4H,1-2H3,(H,9,11)(H,10,13)
• InChIKey: PACYUVJDLGFPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(methylamino)-5-nitropyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-(methylamino)-5-nitropyridine-3-carboxamide
• Synonyms: N-Methyl-2-(methylamino)-5-nitronicotinamide

Database IDs

• CAS Number: 142168-89-6
• MDL Number: MFCD02091150
• PubChem SID: 162056283
• PubChem CID: 331597

CALCULATED PROPERTIES

• Acid pKa: 13.116602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4870936
• LogD (pH = 7.4): 0.48710865
• Log P: 0.4871096
• Molar Refractivity: 55.7082 cm^3
• Polarizability: 19.101824 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245 °C; 243-245°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%