4-(1,2,3-thiadiazol-4-yl)benzoic acid

• ChemBase ID: 80659
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: n1nc(cs1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-3-1-6(2-4-7)8-5-14-11-10-8/h1-5H,(H,12,13)
• InChIKey: ZSLQSWJLGAVDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)benzoic acid
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)benzoic acid

Database IDs

• CAS Number: 187999-31-1
• MDL Number: MFCD00085167
• PubChem SID: 162067779
• PubChem CID: 2776451

CALCULATED PROPERTIES

• Acid pKa: 3.854252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6028003
• LogD (pH = 7.4): -0.98399514
• Log P: 2.252642
• Molar Refractivity: 52.3764 cm^3
• Polarizability: 20.54967 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230°C

Safety Information

• Storage Warning: Irritant