2-[3-(ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid

• ChemBase ID: 22494
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])N1CC(CCC1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C15H18N2O6/c1-2-23-15(20)10-4-3-7-16(9-10)13-6-5-11(17(21)22)8-12(13)14(18)19/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,19)
• InChIKey: NHEAJFNQCNBDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[3-(ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid
• Synonyms: 2-[3-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09064901
• PubChem SID: 160985801
• PubChem CID: 44119770

CALCULATED PROPERTIES

• Acid pKa: 4.0951486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99218863
• LogD (pH = 7.4): -0.6914148
• Log P: 2.4105768
• Molar Refractivity: 82.8131 cm^3
• Polarizability: 30.572048 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128°C

Safety Information

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