3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 16451
• Molecular Formular: C7H6F3N3O3S
• Molecular Mass: 269.2010496
• Monoisotopic Mass: 269.00819673
• SMILES: c1(sc(nn1)NC(=O)CCC(=O)O)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C7H6F3N3O3S/c8-7(9,10)5-12-13-6(17-5)11-3(14)1-2-4(15)16/h1-2H2,(H,15,16)(H,11,13,14)
• InChIKey: PTYFZPOMQNHYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}propanoic acid
• Synonyms: N-(5-Trifluoromethyl-[1,3,4]thiadiazol-2-yl)-succinamic acid; 4-Oxo-4-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}butanoic acid

Database IDs

• CAS Number: 797806-64-5
• MDL Number: MFCD01232130
• PubChem SID: 160979758
• PubChem CID: 655396

CALCULATED PROPERTIES

• Acid pKa: 3.4844797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2560897
• LogD (pH = 7.4): -2.629963
• Log P: 0.75050837
• Molar Refractivity: 52.0697 cm^3
• Polarizability: 18.279966 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.53176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%