N-methyl-3-nitropyridin-4-amine

• ChemBase ID: 67136
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1c(c(ccn1)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c1-7-5-2-3-8-4-6(5)9(10)11/h2-4H,1H3,(H,7,8)
• InChIKey: JFOMNWVBOHVZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-nitropyridin-4-amine
• IUPAC Traditional name: N-methyl-3-nitropyridin-4-amine
• Synonyms: 4-(Methylamino)-3-nitropyridine; N-methyl-3-nitropyridin-4-amine

Database IDs

• CAS Number: 1633-41-6
• MDL Number: MFCD00971952
• PubChem SID: 162032872
• PubChem CID: 556016

CALCULATED PROPERTIES

• Acid pKa: 18.715137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8000706
• LogD (pH = 7.4): 0.81809974
• Log P: 0.8183357
• Molar Refractivity: 40.4154 cm^3
• Polarizability: 14.342808 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%