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

• ChemBase ID: 22091
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(cnc(cc1)N1CCCC(C1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-3-4-10(16-6-9)17-5-1-2-8(7-17)11(18)19/h3-4,6,8H,1-2,5,7H2,(H,18,19)
• InChIKey: RZGUAQHPDVTBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• Synonyms: (RS)-1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid; 1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-3-carboxylic acid

Database IDs

• MDL Number: MFCD02091544
• PubChem SID: 160985398
• PubChem CID: 5154402

CALCULATED PROPERTIES

• Acid pKa: 3.9536834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97981846
• LogD (pH = 7.4): -0.5238977
• Log P: 1.2074481
• Molar Refractivity: 62.8448 cm^3
• Polarizability: 22.706047 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

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

DETAILS

Apollo Scientific Ltd - PC7337

Mixture or R and S isomers