methyl 4-amino-1,2,5-thiadiazole-3-carboxylate

• ChemBase ID: 289431
• Molecular Formular: C4H5N3O2S
• Molecular Mass: 159.1664
• Monoisotopic Mass: 159.01024742
• SMILES: O=C(c1nsnc1N)OC
• Canonical SMILES: COC(=O)c1nsnc1N
• InChI: InChI=1S/C4H5N3O2S/c1-9-4(8)2-3(5)7-10-6-2/h1H3,(H2,5,7)
• InChIKey: DOLNBTMCAGQKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1,2,5-thiadiazole-3-carboxylate
• IUPAC Traditional name: methyl 4-amino-1,2,5-thiadiazole-3-carboxylate
• Synonyms: Methyl 4-amino-1,2,5-thiadiazole-3-carboxylate

Database IDs

• CAS Number: 63875-18-3
• PubChem SID: 180674962
• PubChem CID: 1540439

CALCULATED PROPERTIES

• Acid pKa: 14.50719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9605549
• LogD (pH = 7.4): 0.96055627
• Log P: 0.9605563
• Molar Refractivity: 37.5014 cm^3
• Polarizability: 13.067144 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%