4-phenyl-1,2,3-thiadiazole-5-carboxylic acid

• ChemBase ID: 59567
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(c(nns1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1snnc1c1ccccc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)8-7(10-11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
• InChIKey: DQZLGXDVESJWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: 4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid; 5-Carboxy-4-phenyl-1,2,3-thiadiazole

Database IDs

• CAS Number: 78875-63-5
• MDL Number: MFCD00052216
• PubChem SID: 162064330
• PubChem CID: 2737167

CALCULATED PROPERTIES

• Acid pKa: 3.033687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046755895
• LogD (pH = 7.4): -1.0853808
• Log P: 2.3850815
• Molar Refractivity: 52.1605 cm^3
• Polarizability: 20.578299 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C

Safety Information

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

Product Information

• Purity: 97%