2-[3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

Base Information

• Chemical Name: 2-[3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
• CAS No.: 126598-25-2
• Molecular Formula: C19H13 Cl N4 O4 S
• Molecular Weight: 428.85
• DSSTox Substance ID: DTXSID10925614
• Mol file: 126598-25-2.mol

Synonyms:126598-25-2;2-[3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid;2-(3-(Benzo[d][1,3]dioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid;7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-;C19H13ClN4O4S;DTXSID10925614;NHIXWUWATNTKLN-UHFFFAOYSA-N;C19-H13-Cl-N4-O4-S;LS-156902;[3-(2H-1,3-Benzodioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

Chemical Property of 2-[3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

Chemical Property:

• Vapor Pressure: 3.26E-20mmHg at 25°C
• Boiling Point: 693.9°C at 760 mmHg
• Flash Point: 373.5°C
• PSA: 124.13000
• Density: 1.7g/cm³
• LogP: 2.96420
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 428.0346038
• Heavy Atom Count: 29
• Complexity: 662

Purity/Quality:

3-(1,3-BENZO DIOXOL-5-YL)-6-(4-CHLOROPHENYL)-7H-1,2,4-TRIAZOLO(3,4-B)(1,3,4)THIADIAZINE-7-ACETIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=NN=C4N3N=C(C(S4)CC(=O)O)C5=CC=C(C=C5)Cl