N-methyl-5-nitropyridin-2-amine

• ChemBase ID: 43879
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1c(cnc(c1)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c1-7-6-3-2-5(4-8-6)9(10)11/h2-4H,1H3,(H,7,8)
• InChIKey: QCSKSRVVPACJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-nitropyridin-2-amine
• IUPAC Traditional name: N-methyl-5-nitropyridin-2-amine
• Synonyms: N-Methyl-5-nitropyridin-2-amine; 2-(Methylamino)-5-nitropyridine; N-Methyl-5-nitro-2-pyridinamine; 2-METHYLAMINO-5-NITROPYRIDINE

Database IDs

• CAS Number: 4093-89-4
• MDL Number: MFCD00152624
• PubChem SID: 162048642
• PubChem CID: 265883

CALCULATED PROPERTIES

• Acid pKa: 18.169888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76274896
• LogD (pH = 7.4): 0.7627927
• Log P: 0.76279324
• Molar Refractivity: 40.7289 cm^3
• Polarizability: 14.344452 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

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

Product Information

• Purity: >95%; 98%