1-(5-nitropyridin-2-yl)piperidin-4-amine

• ChemBase ID: 34520
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1(ncc(cc1)[N+](=O)[O-])N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N4O2/c11-8-3-5-13(6-4-8)10-2-1-9(7-12-10)14(15)16/h1-2,7-8H,3-6,11H2
• InChIKey: UXNGJVZEAQGYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)piperidin-4-amine
• Synonyms: 1-(5-Nitropyridin-2-yl)piperidin-4-amine

Database IDs

• MDL Number: MFCD06619062
• PubChem SID: 160997827
• PubChem CID: 3165098

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4104276
• LogD (pH = 7.4): -1.8760134
• Log P: 0.6092368
• Molar Refractivity: 61.3497 cm^3
• Polarizability: 22.470371 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