6-methyl-5-nitropyridin-2-amine

• ChemBase ID: 67350
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(ccc(n1)N)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C)N
• InChI: InChI=1S/C6H7N3O2/c1-4-5(9(10)11)2-3-6(7)8-4/h2-3H,1H3,(H2,7,8)
• InChIKey: BGMZTBKXOFFTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitropyridin-2-amine
• IUPAC Traditional name: 6-methyl-5-nitropyridin-2-amine
• Synonyms: 6-methyl-5-nitropyridin-2-amine; 2-Amino-6-methyl-5-nitropyridine; 6-Amino-3-nitro-2-picoline; 2-Amino-6-methyl-5-nitropyridine; 6-Amino-3-nitro-2-picoline; 6-Amino-2-methyl-3-nitropyridine

Database IDs

• CAS Number: 22280-62-2
• MDL Number: MFCD00053582
• PubChem SID: 162033085
• PubChem CID: 247976

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5911352
• LogD (pH = 7.4): 0.59244263
• Log P: 0.5924593
• Molar Refractivity: 39.827 cm^3
• Polarizability: 14.275126 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.882784

PROPERTIES

Physical Property

• Melting Point: 185-189°C; 188 - 190°C
• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%