(3-methyl-5-nitropyridin-2-yl)methanamine

• ChemBase ID: 807338
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C(N)c1ncc(cc1C)[N+](=O)[O-]
• Canonical SMILES: NCc1ncc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O2/c1-5-2-6(10(11)12)4-9-7(5)3-8/h2,4H,3,8H2,1H3
• InChIKey: SDPOWLRRDYIWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-5-nitropyridin-2-yl)methanamine
• IUPAC Traditional name: (3-methyl-5-nitropyridin-2-yl)methanamine
• Synonyms: (3-METHYL-5-NITROPYRIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2189825
• LogD (pH = 7.4): -0.5817948
• Log P: 0.4162193
• Molar Refractivity: 43.214 cm^3
• Polarizability: 16.459297 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%