1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 22059
• Molecular Formular: C12H12ClF3N2O2
• Molecular Mass: 308.6840896
• Monoisotopic Mass: 308.05393997
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O2/c13-9-5-8(12(14,15)16)6-17-10(9)18-3-1-7(2-4-18)11(19)20/h5-7H,1-4H2,(H,19,20)
• InChIKey: GBLCZMUANRHJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid; 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 337919-65-0
• MDL Number: MFCD00172245
• PubChem SID: 160985366
• PubChem CID: 2782948

CALCULATED PROPERTIES

• Acid pKa: 3.89767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1606842
• LogD (pH = 7.4): -0.3121995
• Log P: 2.3787212
• Molar Refractivity: 67.8036 cm^3
• Polarizability: 24.718716 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C; 135 - 138 °C; 135-138°C
• Hydrophobicity(logP): 2.809

Safety Information

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

Product Information

• Purity: >95%; 95%