5-[(phenoxycarbonyl)amino]-1,2,3-thiadiazol-4-yl propanoate

• ChemBase ID: 296072
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: CCC(=O)Oc1c(snn1)NC(=O)Oc1ccccc1
• Canonical SMILES: CCC(=O)Oc1nnsc1NC(=O)Oc1ccccc1
• InChI: InChI=1S/C12H11N3O4S/c1-2-9(16)19-10-11(20-15-14-10)13-12(17)18-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,17)
• InChIKey: MFUUXYXHOLIHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenoxycarbonyl)amino]-1,2,3-thiadiazol-4-yl propanoate
• IUPAC Traditional name: 5-[(phenoxycarbonyl)amino]-1,2,3-thiadiazol-4-yl propanoate
• Synonyms: 5-Amino-1,2,3-thiadiazole-4-carboxylic acid ethyl ester 5-(phenyl carbamate; 5-Phenoxycarbonylamino-1,2,3-thiadiazole-4-carboxylic acid ethyl ester; Ethyl 5-phenoxycarbonylamino-1,2,3-thiadiazole-4-carboxylate; 5-苯氧基甲酰胺基-1,2,3-噻二唑-4-羧酸乙酯

Database IDs

• CAS Number: 2037-81-2
• MDL Number: MFCD00100230
• PubChem SID: 180681603
• PubChem CID: 42552883

CALCULATED PROPERTIES

• Acid pKa: 10.474809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1451893
• LogD (pH = 7.4): 3.1448464
• Log P: 3.1451938
• Molar Refractivity: 71.8529 cm^3
• Polarizability: 27.008553 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%