1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 228487
• Molecular Formular: C12H13N3O6
• Molecular Mass: 295.24812
• Monoisotopic Mass: 295.08043515
• SMILES: c1([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)ccc([N+](=O)[O-])c1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O6/c16-12(17)8-3-5-13(6-4-8)10-2-1-9(14(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: DRYNZADLEOKUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,4-Dinitro-phenyl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01045664
• PubChem SID: 164284397
• PubChem CID: 3132792

CALCULATED PROPERTIES

• Acid pKa: 3.078533
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.35613704
• LogD (pH = 7.4): -1.4301255
• Log P: 2.0343688
• Molar Refractivity: 73.5179 cm^3
• Polarizability: 26.274982 Å^3
• Polar Surface Area: 132.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%