4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 11278
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: n1nc(sc1)NC(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)Nc1nncs1
• InChI: InChI=1S/C7H9N3O3S/c11-5(2-1-3-6(12)13)9-7-10-8-4-14-7/h4H,1-3H2,(H,12,13)(H,9,10,11)
• InChIKey: KQBDWVKXBXRZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(1,3,4-thiadiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 4-([1,3,4]Thiadiazol-2-ylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 382597-97-9
• MDL Number: MFCD00456537
• PubChem SID: 160974585
• PubChem CID: 3142078

CALCULATED PROPERTIES

• Acid pKa: 3.519015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0337975
• LogD (pH = 7.4): -3.4304307
• Log P: -0.060316317
• Molar Refractivity: 51.2198 cm^3
• Polarizability: 18.432915 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false