5-methyl-3-nitropyridin-2-amine

• ChemBase ID: 289696
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: Nc1ncc(C)cc1[N+](=O)[O-]
• Canonical SMILES: Cc1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3,(H2,7,8)
• InChIKey: ZJKGRSJMFDIRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-methyl-3-nitropyridin-2-amine
• Synonyms: 5-Methyl-3-nitropyridin-2-amine; 2-AMINO-3-NITRO-5-PICOLINE

Database IDs

• CAS Number: 7598-26-7
• PubChem SID: 180675227
• PubChem CID: 345644

CALCULATED PROPERTIES

• Acid pKa: 16.750935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6240379
• LogD (pH = 7.4): 1.6245046
• Log P: 1.6245105
• Molar Refractivity: 40.2767 cm^3
• Polarizability: 14.275448 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%