(4-nitropyridin-2-yl)methanamine

• ChemBase ID: 811372
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: C(N)c1nccc(c1)[N+](=O)[O-]
• Canonical SMILES: NCc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c7-4-5-3-6(9(10)11)1-2-8-5/h1-3H,4,7H2
• InChIKey: IRXZAESUDRFBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitropyridin-2-yl)methanamine
• IUPAC Traditional name: (4-nitropyridin-2-yl)methanamine
• Synonyms: 2-PYRIDINEMETHANAMINE, 4-NITRO-

Database IDs

• CAS Number: 771581-04-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6460555
• LogD (pH = 7.4): -0.9759231
• Log P: -0.09720209
• Molar Refractivity: 38.1728 cm^3
• Polarizability: 14.704269 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%