ethyl 2-[3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

• ChemBase ID: 231890
• Molecular Formular: C14H13ClN4O2S
• Molecular Mass: 336.79662
• Monoisotopic Mass: 336.04477436
• SMILES: n12c(nnc1SCC(=N2)CC(=O)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2c1ccccc1Cl
• InChI: InChI=1S/C14H13ClN4O2S/c1-2-21-12(20)7-9-8-22-14-17-16-13(19(14)18-9)10-5-3-4-6-11(10)15/h3-6H,2,7-8H2,1H3
• InChIKey: VMAIPFWLYBTYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(2-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• Synonyms: [3-(2-Chloro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD03988221
• PubChem SID: 164287800
• PubChem CID: 4995904

CALCULATED PROPERTIES

• Acid pKa: 19.111456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5317335
• LogD (pH = 7.4): 2.4667134
• Log P: 2.5111887
• Molar Refractivity: 98.8805 cm^3
• Polarizability: 33.34264 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%