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

• ChemBase ID: 22094
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c15-12(16)9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(17)18/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: KFUXTZKDCWHNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438192-02-0
• MDL Number: MFCD06362460
• PubChem SID: 160985401
• PubChem CID: 4868411

CALCULATED PROPERTIES

• Acid pKa: 3.6912534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26255357
• LogD (pH = 7.4): -1.2243967
• Log P: 1.9664439
• Molar Refractivity: 66.1932 cm^3
• Polarizability: 24.243551 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-172°C
• Hydrophobicity(logP): 2.092

Safety Information

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

Product Information

• Purity: 95%