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

• ChemBase ID: 802815
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: s1c(nnc1C)C(=O)O
• Canonical SMILES: Cc1nnc(s1)C(=O)O
• InChI: InChI=1S/C4H4N2O2S/c1-2-5-6-3(9-2)4(7)8/h1H3,(H,7,8)
• InChIKey: JQLASBNYQPPBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-thiadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,3,4-thiadiazole-2-carboxylic acid
• Synonyms: 5-METHYL-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 501698-31-3

CALCULATED PROPERTIES

• Acid pKa: 2.8467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6942136
• LogD (pH = 7.4): -3.5837808
• Log P: -0.093515575
• Molar Refractivity: 32.5633 cm^3
• Polarizability: 11.605575 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%