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

• ChemBase ID: 289428
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: CCOC(=O)c1nsnc1N
• Canonical SMILES: CCOC(=O)c1nsnc1N
• InChI: InChI=1S/C5H7N3O2S/c1-2-10-5(9)3-4(6)8-11-7-3/h2H2,1H3,(H2,6,8)
• InChIKey: GNNFYZNSLPJLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 499999-36-9
• PubChem SID: 180674959
• PubChem CID: 1540440

CALCULATED PROPERTIES

• Acid pKa: 14.506986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3173628
• LogD (pH = 7.4): 1.3173642
• Log P: 1.3173642
• Molar Refractivity: 42.25 cm^3
• Polarizability: 14.866026 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%