{[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

Base Information

• Chemical Name: {[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid
• CAS No.: 67572-43-4
• Molecular Formula: C11H7N2O5S-
• Molecular Weight: 280.26
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40360150
• Wikidata: Q82141736
• ChEMBL ID: CHEMBL1462447
• Mol file: 67572-43-4.mol

Synonyms:67572-43-4;{[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid;MLS000123207;2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid;SMR000123879;([5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio)acetic acid;(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid;2-((5-(Benzo[d][1,3]dioxol-5-yl)-1,3,4-oxadiazol-2-yl)thio)acetic acid;CHEMBL1462447;BDBM42488;cid_1084438;DTXSID40360150;REGID_for_CID_1084438;HMS2435I17;AKOS000117741;ASN 06347254;EN300-08598;SR-01000326242;J-502795;SR-01000326242-1;{[5-(2H-1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid;2-((5-(Benzo[d][1,3]dioxol-5-yl)-1,3,4-oxadiazol-2-yl)thio)aceticacid;2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio]acetic acid;2-{[5-(1,3-dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid;2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoic acid

Chemical Property of {[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

Chemical Property:

• Vapor Pressure: 2.86E-11mmHg at 25°C
• Boiling Point: 511.1°C at 760 mmHg
• Flash Point: 262.9°C
• PSA: 119.98000
• Density: 1.66g/cm³
• LogP: 1.64200
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 280.01539253
• Heavy Atom Count: 19
• Complexity: 345

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

([5-(1,3-BENZODIOXOL-5-YL)-1,3,4-OXADIAZOL-2-YL]THIO)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=C(O3)SCC(=O)O

Technology Process of {[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

There total 2 articles about {[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

N'-(benzo[1,3]dioxole-5-carbonyl)-hydrazinecarbodithioic acid; potassium salt (67572-37-6) + chloroacetic acid (79-11-8) → (5-benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid (67572-43-4)

Guidance literature:

With sodium carbonate; In water; at 60 ℃;

Reference yield:

chloroacetic acid (79-11-8) + 2-mercapto-5-(3,4-methylenedioxyphenyl)-1,3,4-oxadiazole (63698-52-2) → (5-benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid (67572-43-4)

Guidance literature:

With sodium carbonate; In ethanol;

Reference yield:

(5-benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid (67572-43-4) + ethanol (64-17-5) → 2-((ethoxycarbonyl)methylthio)-5-(3,4-methylenedioxyphenyl)-1,3,4-oxadiazole (67572-46-7)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

N'-(benzo[1,3]dioxole-5-carbonyl)-hydrazinecarbodithioic acid; potassium salt

chloroacetic acid

2-mercapto-5-(3,4-methylenedioxyphenyl)-1,3,4-oxadiazole

Downstream raw materials:

2-((ethoxycarbonyl)methylthio)-5-(3,4-methylenedioxyphenyl)-1,3,4-oxadiazole