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

• ChemBase ID: 42457
• Molecular Formular: C13H14N2O6
• Molecular Mass: 294.26006
• Monoisotopic Mass: 294.08518618
• SMILES: c1(c(N2CCC(C(=O)O)CC2)ccc(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H14N2O6/c16-12(17)8-3-5-14(6-4-8)11-2-1-9(15(20)21)7-10(11)13(18)19/h1-2,7-8H,3-6H2,(H,16,17)(H,18,19)
• InChIKey: LIARZWMNGSKJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03844859
• PubChem SID: 162047220
• PubChem CID: 2764431

CALCULATED PROPERTIES

• Acid pKa: 3.3372533
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7310036
• LogD (pH = 7.4): -4.7452154
• Log P: 1.7519674
• Molar Refractivity: 73.4494 cm^3
• Polarizability: 26.700548 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 225 °C; 222-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%