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

• ChemBase ID: 280000
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: N1(c2c([N+](=O)[O-])cccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c15-12(16)11-7-3-4-8-13(11)9-5-1-2-6-10(9)14(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,16)
• InChIKey: DIIOPDWAPOGYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445182
• PubChem SID: 164335910
• PubChem CID: 362871

CALCULATED PROPERTIES

• Acid pKa: 3.4332716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5058535
• LogD (pH = 7.4): -0.83268315
• Log P: 2.5615797
• Molar Refractivity: 65.7832 cm^3
• Polarizability: 24.243002 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%