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

• ChemBase ID: 17612
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(N2CCC(CC2)C(=O)O)ccc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)
• InChIKey: KNDSIDUPVUCATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid; 1-[5-(trifluoromethyl)-2-pyridyl]piperidine-4-carboxylic acid; 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid; 2-(4-Carboxypiperidin-1-yl)-5-(trifluoromethyl)pyridine; 4-Carboxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine; 1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid 97%

Database IDs

• CAS Number: 406476-31-1
• MDL Number: MFCD00209248
• PubChem SID: 160980919
• PubChem CID: 2777788

CALCULATED PROPERTIES

• Acid pKa: 3.8651173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75545555
• LogD (pH = 7.4): -0.7241558
• Log P: 0.9871971
• Molar Refractivity: 62.9988 cm^3
• Polarizability: 22.706068 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Partition Coefficient: 1.90976
• Hydrophobicity(logP): 2.067

Safety Information

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

Product Information

• Purity: 95%