1-(4-amino-2-nitrophenyl)piperidine-4-carboxamide

• ChemBase ID: 22178
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)N)N
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C12H16N4O3/c13-9-1-2-10(11(7-9)16(18)19)15-5-3-8(4-6-15)12(14)17/h1-2,7-8H,3-6,13H2,(H2,14,17)
• InChIKey: AQGGOEWNXZYBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-nitrophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-amino-2-nitrophenyl)piperidine-4-carboxamide
• Synonyms: 1-(4-Amino-2-nitrophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09027738
• PubChem SID: 160985485
• PubChem CID: 26597776

CALCULATED PROPERTIES

• Acid pKa: 15.510244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44433287
• LogD (pH = 7.4): 0.45833445
• Log P: 0.45851594
• Molar Refractivity: 72.7158 cm^3
• Polarizability: 26.066713 Å^3
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false