3-nitro-6-(piperidin-4-yl)pyridin-2-amine

• ChemBase ID: 801868
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: n1c(c(ccc1C1CCNCC1)[N+](=O)[O-])N
• Canonical SMILES: Nc1nc(ccc1[N+](=O)[O-])C1CCNCC1
• InChI: InChI=1S/C10H14N4O2/c11-10-9(14(15)16)2-1-8(13-10)7-3-5-12-6-4-7/h1-2,7,12H,3-6H2,(H2,11,13)
• InChIKey: CYUXKDKOURUVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(piperidin-4-yl)pyridin-2-amine
• IUPAC Traditional name: 3-nitro-6-(piperidin-4-yl)pyridin-2-amine
• Synonyms: 3-NITRO-6-PIPERIDIN-4-YLPYRIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 16.192589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8685143
• LogD (pH = 7.4): -1.1054822
• Log P: 1.3460373
• Molar Refractivity: 60.2586 cm^3
• Polarizability: 22.399117 Å^3
• Polar Surface Area: 94.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%