1-(4-nitrophenyl)piperidine-2-carboxylic acid

• ChemBase ID: 22000
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1c(ccc(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c15-12(16)11-3-1-2-8-13(11)9-4-6-10(7-5-9)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)
• InChIKey: VTOPOGQYQMNRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)piperidine-2-carboxylic acid
• Synonyms: 1-(4-Nitrophenyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08442407
• PubChem SID: 160985307
• PubChem CID: 16769231

CALCULATED PROPERTIES

• Acid pKa: 3.4042802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4780989
• LogD (pH = 7.4): -0.8402503
• Log P: 2.5615797
• Molar Refractivity: 65.7832 cm^3
• Polarizability: 24.240208 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-147°C

Safety Information

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