(3-nitropyridin-4-yl)methanamine

• ChemBase ID: 802915
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: NCc1c(cncc1)[N+](=O)[O-]
• Canonical SMILES: NCc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c7-3-5-1-2-8-4-6(5)9(10)11/h1-2,4H,3,7H2
• InChIKey: WPOWHFXXQDTQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitropyridin-4-yl)methanamine
• IUPAC Traditional name: (3-nitropyridin-4-yl)methanamine
• Synonyms: C-(3-NITRO-PYRIDIN-4-YL)-METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.925201
• LogD (pH = 7.4): -1.3635287
• Log P: -0.17867398
• Molar Refractivity: 38.695 cm^3
• Polarizability: 14.703619 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%