3,3-dinitro-2-phenylpiperidine-2-carboxylic acid

• ChemBase ID: 111415
• Molecular Formular: C12H13N3O6
• Molecular Mass: 295.24812
• Monoisotopic Mass: 295.08043515
• SMILES: OC(=O)C1(NCCCC1([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
• Canonical SMILES: OC(=O)C1(NCCCC1([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C12H13N3O6/c16-10(17)12(9-5-2-1-3-6-9)11(14(18)19,15(20)21)7-4-8-13-12/h1-3,5-6,13H,4,7-8H2,(H,16,17)
• InChIKey: YRXHHTBLOLJGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dinitro-2-phenylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 3,3-dinitro-2-phenylpiperidine-2-carboxylic acid
• Synonyms: DINITROPHENYL-PIPECOLIC ACID

Database IDs

• PubChem SID: 162106573
• PubChem CID: 44135546

CALCULATED PROPERTIES

• Acid pKa: 0.8407441
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7372555
• LogD (pH = 7.4): -1.0259746
• Log P: -0.731894
• Molar Refractivity: 68.8344 cm^3
• Polarizability: 26.704918 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219087

MP Biomedicals Rare Chemical collection