methyl[(4-nitropyridin-2-yl)methyl]amine

• ChemBase ID: 807177
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: N(Cc1nccc(c1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(CNC)ncc1
• InChI: InChI=1S/C7H9N3O2/c1-8-5-6-4-7(10(11)12)2-3-9-6/h2-4,8H,5H2,1H3
• InChIKey: UUTTYTGLNBIAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-nitropyridin-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-nitropyridin-2-yl)methyl]amine
• Synonyms: METHYL-(4-NITRO-PYRIDIN-2-YLMETHYL)-AMINE

Database IDs

• CAS Number: 886371-83-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.098055
• LogD (pH = 7.4): -0.3650814
• Log P: 0.3353783
• Molar Refractivity: 42.9474 cm^3
• Polarizability: 16.531794 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%