1-(trichloroacetyl)piperidine-3-carboxylic acid

• ChemBase ID: 45689
• Molecular Formular: C8H10Cl3NO3
• Molecular Mass: 274.5289
• Monoisotopic Mass: 272.97262623
• SMILES: N1(C(=O)C(Cl)(Cl)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H10Cl3NO3/c9-8(10,11)7(15)12-3-1-2-5(4-12)6(13)14/h5H,1-4H2,(H,13,14)
• InChIKey: WUBMIGAMWPOXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trichloroacetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(trichloroacetyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2,2,2-Trichloroacetyl)-3-piperidine-carboxylic acid

Database IDs

• MDL Number: MFCD13559724
• PubChem SID: 162050452
• PubChem CID: 53407651

CALCULATED PROPERTIES

• Acid pKa: 3.7088928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39174497
• LogD (pH = 7.4): -1.9033985
• Log P: 1.3984703
• Molar Refractivity: 58.0018 cm^3
• Polarizability: 22.365667 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false