6-methyl-3-nitropyridin-2-amine

• ChemBase ID: 67349
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(ccc(n1)C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N)C
• InChI: InChI=1S/C6H7N3O2/c1-4-2-3-5(9(10)11)6(7)8-4/h2-3H,1H3,(H2,7,8)
• InChIKey: LCJXSRQGDONHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-methyl-3-nitropyridin-2-amine
• Synonyms: 2-Amino-6-methyl-3-nitropyridine 95%; 2-Amino-3-nitro-6-picoline; 6-Methyl-3-nitro-pyridin-2-ylamine; 6-methyl-3-nitropyridin-2-amine; 2-AMINO-6-METHYL-3-NITROPYRIDINE

Database IDs

• CAS Number: 21901-29-1
• MDL Number: MFCD00047443
• PubChem SID: 162033084
• PubChem CID: 226028

CALCULATED PROPERTIES

• Acid pKa: 16.256609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2410464
• LogD (pH = 7.4): 1.2424415
• Log P: 1.2424593
• Molar Refractivity: 39.827 cm^3
• Polarizability: 14.276094 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.364

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%