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

• ChemBase ID: 238170
• Molecular Formular: C5H4N2O4S
• Molecular Mass: 188.16126
• Monoisotopic Mass: 187.98917762
• SMILES: c1(c(nsn1)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1nsnc1C(=O)O
• InChI: InChI=1S/C5H4N2O4S/c1-11-5(10)3-2(4(8)9)6-12-7-3/h1H3,(H,8,9)
• InChIKey: MFGBLEMSPVIAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)-1,2,5-thiadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)-1,2,5-thiadiazole-3-carboxylic acid
• Synonyms: 4-(methoxycarbonyl)-1,2,5-thiadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD20642572
• PubChem SID: 164294080
• PubChem CID: 71756113

CALCULATED PROPERTIES

• Acid pKa: 3.2419975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6492919
• LogD (pH = 7.4): -2.8492973
• Log P: 0.588458
• Molar Refractivity: 39.3717 cm^3
• Polarizability: 14.4770355 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.23

Product Information

• Purity: 95%