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

• ChemBase ID: 31424
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(c(nns1)CC)C(=O)O
• Canonical SMILES: CCc1nnsc1C(=O)O
• InChI: InChI=1S/C5H6N2O2S/c1-2-3-4(5(8)9)10-7-6-3/h2H2,1H3,(H,8,9)
• InChIKey: VPKZWNGODJNQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 4-ethyl-1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: 4-ethyl-1,2,3-thiadiazole-5-carboxylic acid; 4-Ethyl-[1,2,3]thiadiazole-5-carboxylic acid

Database IDs

• CAS Number: 183302-40-1
• MDL Number: MFCD07325237
• PubChem SID: 160994731
• PubChem CID: 4962699

CALCULATED PROPERTIES

• Acid pKa: 2.8816152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3853945
• LogD (pH = 7.4): -2.3031726
• Log P: 1.1839118
• Molar Refractivity: 36.6147 cm^3
• Polarizability: 13.4091215 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%