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

• ChemBase ID: 76946
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: n1c(N)sc(n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)N
• InChI: InChI=1S/C5H7N3O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3,(H2,6,8)
• InChIKey: YVKRWIVXIPGKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,3,4-thiadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,3,4-thiadiazole-2-carboxylate
• Synonyms: Ethyl 5-amino-1,3,4-thiadiazole-2-carboxylate; 5-AMINO-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 64837-53-2
• MDL Number: MFCD03093787
• PubChem SID: 162041845
• PubChem CID: 2756556

CALCULATED PROPERTIES

• Acid pKa: 13.459427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1414456
• LogD (pH = 7.4): 0.1414454
• Log P: 0.14144576
• Molar Refractivity: 41.814 cm^3
• Polarizability: 14.870568 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.056

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%