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

• ChemBase ID: 22146
• Molecular Formular: C13H14N2O6
• Molecular Mass: 294.26006
• Monoisotopic Mass: 294.08518618
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H14N2O6/c16-12(17)8-3-5-14(6-4-8)10-2-1-9(13(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)(H,18,19)
• InChIKey: DGUKSCGEXKTNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carboxy-2-nitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-carboxy-2-nitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 3-Nitro-4-(4-carboxypiperidine)benzoic acid

Database IDs

• MDL Number: MFCD09027726
• PubChem SID: 160985453
• PubChem CID: 26597420

CALCULATED PROPERTIES

• Acid pKa: 3.3077247
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5681311
• LogD (pH = 7.4): -4.594179
• Log P: 1.7519674
• Molar Refractivity: 73.4494 cm^3
• Polarizability: 26.701328 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false