2-methylcrotonoyl-CoA

Base Information

Chemical Name:2-methylcrotonoyl-CoA
CAS No.:6247-62-7
Molecular Formula:C₂₆H₄₂N₇O₁₇P₃S
Molecular Weight:849.643
Hs Code.:
DSSTox Substance ID:DTXSID101027515
Nikkaji Number:J665.693E
Wikipedia:Tiglyl-CoA,Methylcrotonyl-CoA
Wikidata:Q3528332
Metabolomics Workbench ID:50096

Synonyms:coenzyme A, tiglyl-;methylcrotonyl-CoA;tiglyl-CoA;tiglyl-coenzyme A

Suppliers and Price of 2-methylcrotonoyl-CoA

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 1 raw suppliers

Chemical Property of 2-methylcrotonoyl-CoA

Chemical Property:

PSA：418.36000
Density:1.79g/cm³
LogP:0.99390
XLogP3:-4.4
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:22
Rotatable Bond Count:21
Exact Mass:849.15707506
Heavy Atom Count:54
Complexity:1510

Purity/Quality:: 97% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Isomeric SMILES:C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

Technology Process of 2-methylcrotonoyl-CoA

There total 3 articles about 2-methylcrotonoyl-CoA 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:

: 80-59-1
Tiglic acid

: 31416-98-5
coenzyme A

: 6247-62-7
tigloyl-CoA

Guidance literature:: With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; potassium carbonate; In tetrahydrofuran; water; at 20 ℃; for 3.5h;
DOI:10.1021/acs.orglett.9b00066