3-methyl-5-nitropyridin-4-amine

• ChemBase ID: 287595
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: O=[N+](c1c(N)c(C)cnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncc(c1N)C
• InChI: InChI=1S/C6H7N3O2/c1-4-2-8-3-5(6(4)7)9(10)11/h2-3H,1H3,(H2,7,8)
• InChIKey: BFOWXBARPYDGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitropyridin-4-amine
• IUPAC Traditional name: 3-methyl-5-nitropyridin-4-amine
• Synonyms: 4-Amino-5-methyl-3-nitropyridine

Database IDs

• CAS Number: 18227-67-3
• MDL Number: MFCD11656245
• PubChem SID: 180673126
• PubChem CID: 11321062

CALCULATED PROPERTIES

• Acid pKa: 19.811127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96921486
• LogD (pH = 7.4): 1.0292174
• Log P: 1.030053
• Molar Refractivity: 39.9632 cm^3
• Polarizability: 14.272366 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%