1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 97130
• Molecular Formular: C9H10F3N3O2S
• Molecular Mass: 281.2548096
• Monoisotopic Mass: 281.04458224
• SMILES: s1c(nnc1N1CCC(CC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-13-14-8(18-7)15-3-1-5(2-4-15)6(16)17/h5H,1-4H2,(H,16,17)
• InChIKey: PWQMNLMMMCREOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 950603-35-7
• MDL Number: MFCD11101440
• PubChem SID: 162083745
• PubChem CID: 33589561

CALCULATED PROPERTIES

• Acid pKa: 3.922125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28469202
• LogD (pH = 7.4): -1.3329414
• Log P: 1.8690897
• Molar Refractivity: 59.1239 cm^3
• Polarizability: 20.887388 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%