1-(3-nitropyridin-2-yl)piperidin-4-amine

• ChemBase ID: 28494
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: [N+](=O)(c1c(N2CCC(CC2)N)nccc1)[O-]
• Canonical SMILES: NC1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H14N4O2/c11-8-3-6-13(7-4-8)10-9(14(15)16)2-1-5-12-10/h1-2,5,8H,3-4,6-7,11H2
• InChIKey: LNUXRHMWVBPLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidin-4-amine
• Synonyms: 1-(3-Nitropyridin-2-yl)piperidin-4-amine

Database IDs

• MDL Number: MFCD09972013
• PubChem SID: 160991801
• PubChem CID: 12969124

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4107833
• LogD (pH = 7.4): -1.8760176
• Log P: 0.6092368
• Molar Refractivity: 61.3497 cm^3
• Polarizability: 22.472862 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false