2-[4-(ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid

• ChemBase ID: 22140
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C15H18N2O6/c1-2-23-15(20)10-5-7-16(8-6-10)13-4-3-11(17(21)22)9-12(13)14(18)19/h3-4,9-10H,2,5-8H2,1H3,(H,18,19)
• InChIKey: FQZBRAJJMZZXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[4-(ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
• Synonyms: 2-[4-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid; 2-[4-(Ethoxycarbonyl)piperidino]-5-nitrobenzenecarboxylic acid

Database IDs

• MDL Number: MFCD03791236
• PubChem SID: 160985447
• PubChem CID: 2764312

CALCULATED PROPERTIES

• Acid pKa: 4.099256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8401485
• LogD (pH = 7.4): -0.8447803
• Log P: 2.2546694
• Molar Refractivity: 82.9671 cm^3
• Polarizability: 30.572077 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-172°C; 173 - 175 °C

Safety Information

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

Product Information

• Purity: >95%