1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 41917
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c1(ccc(c(c1)C(=O)N)[N+](=O)[O-])N1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(c(c1)C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O5/c14-12(17)10-7-9(1-2-11(10)16(20)21)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)
• InChIKey: XYKXNPMCXVIDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(Aminocarbonyl)-4-nitrophenyl]-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD03425795
• PubChem SID: 162046680
• PubChem CID: 2764183

CALCULATED PROPERTIES

• Acid pKa: 3.5116253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0365313
• LogD (pH = 7.4): -2.4271832
• Log P: 0.9450248
• Molar Refractivity: 75.2716 cm^3
• Polarizability: 27.170477 Å^3
• Polar Surface Area: 129.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 170 °C; 167-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%