4-(4-methoxyphenyl)-1,2,3-thiadiazole-5-carboxylic acid

• ChemBase ID: 30789
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: c1(c(nns1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nnsc1C(=O)O
• InChI: InChI=1S/C10H8N2O3S/c1-15-7-4-2-6(3-5-7)8-9(10(13)14)16-12-11-8/h2-5H,1H3,(H,13,14)
• InChIKey: YUHQKIIRZUXIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: 4-(4-methoxyphenyl)-1,2,3-thiadiazole-5-carboxylic acid; 4-(4-Methoxy-phenyl)-[1,2,3]thiadiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07377325
• PubChem SID: 160994096
• PubChem CID: 28948361

CALCULATED PROPERTIES

• Acid pKa: 3.0353973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20285894
• LogD (pH = 7.4): -1.2428344
• Log P: 2.22741
• Molar Refractivity: 58.6237 cm^3
• Polarizability: 23.118093 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false