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

• ChemBase ID: 31986
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nns1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nnsc1C(=O)O)C
• InChI: InChI=1S/C6H8N2O2S/c1-3(2)4-5(6(9)10)11-8-7-4/h3H,1-2H3,(H,9,10)
• InChIKey: PKBQERAJZXEWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: 4-Isopropyl-1,2,3-thiadiazole-5-carboxylic acid; 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylic acid

Database IDs

• CAS Number: 183302-68-3
• MDL Number: MFCD01935987
• PubChem SID: 160995293
• PubChem CID: 2763305

CALCULATED PROPERTIES

• Acid pKa: 2.8759716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84740984
• LogD (pH = 7.4): -1.7607071
• Log P: 1.7268981
• Molar Refractivity: 41.1892 cm^3
• Polarizability: 15.213944 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C
• Hydrophobicity(logP): 0.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%