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

• ChemBase ID: 256637
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: c1(c(snn1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnsc1N
• InChI: InChI=1S/C5H7N3O2S/c1-2-10-5(9)3-4(6)11-8-7-3/h2,6H2,1H3
• InChIKey: ZUGOHJWUTNKRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,2,3-thiadiazole-4-carboxylate
• Synonyms: ethyl 5-amino-1,2,3-thiadiazole-4-carboxylate; 5-Amino-1,2,3-thiadiazole-4-carboxylic acid ethyl ester; Ethyl 5-amino-1,2,3-thiadiazole-4-carboxylate; 5-氨基-1,2,3-噻重氮-4-羧酸乙酯

Database IDs

• CAS Number: 6440-02-4
• MDL Number: MFCD00778317
• PubChem SID: 164312547
• PubChem CID: 1831000

CALCULATED PROPERTIES

• Acid pKa: 13.53018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0951754
• LogD (pH = 7.4): 1.0951883
• Log P: 1.0951887
• Molar Refractivity: 40.6182 cm^3
• Polarizability: 14.873347 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 126 - 128°C
• Hydrophobicity(logP): 1.157

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98+%