4-Chlorobenzoyl-CoA

Base Information

• Chemical Name: 4-Chlorobenzoyl-CoA
• CAS No.: 117380-98-0
• Molecular Formula: C28H39 Cl N7 O17 P3 S
• Molecular Weight: 906.095
• DSSTox Substance ID: DTXSID00922410
• Nikkaji Number: J764.158C
• Wikidata: Q27089480
• Metabolomics Workbench ID: 50113
• Mol file: 117380-98-0.mol

Synonyms:4-CBA-CoA;4-chlorobenzoyl CoA;4-chlorobenzoyl coenzyme A

Chemical Property of 4-Chlorobenzoyl-CoA

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 1.16±0.50(Predicted)
• Flash Point: °C
• PSA: 425.34000
• Density: 1.86g/cm³
• LogP: 2.89370
• XLogP3: -3.4
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 21
• Exact Mass: 905.1024527
• Heavy Atom Count: 57
• Complexity: 1550

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O
• Isomeric SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O

Technology Process of 4-Chlorobenzoyl-CoA

There total 2 articles about 4-Chlorobenzoyl-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:

coenzyme A (85-61-0) + para-chlorobenzoic acid (74-11-3) → S-4-chlorobenzoyl coenzyme A (117380-98-0)

Guidance literature:

With 4-CBA-CoA ligase; ATP; magnesium chloride; In water; at 30 ℃; pH=7.1;

DOI:10.1007/BF00700458

Reference yield:

4-Chlor-benzoesaeure-kohlensaeure-ethylester-anhydrid (14189-18-5) + coenzyme A disodium salt → S-4-chlorobenzoyl coenzyme A (117380-98-0)

Guidance literature:

With sodium hydrogencarbonate; In water; tert-butyl alcohol; at 23 ℃; for 0.5h;

DOI:10.1021/np900524d

Reference yield:

S-4-chlorobenzoyl coenzyme A (117380-98-0) → 4-chlorobenzoate ion (4641-33-2) + coenzyme A (85-61-0)

Guidance literature:

With HEPES buffer; at 25 ℃; pH=7.5; Further Variations:; Reagents; pH-values; Enzyme kinetics;

DOI:10.1016/j.bioorg.2006.07.002

upstream raw materials:

coenzyme A

para-chlorobenzoic acid

4-Chlor-benzoesaeure-kohlensaeure-ethylester-anhydrid

Downstream raw materials:

4-chlorobenzoate ion

coenzyme A

7,13-O,O-diacetyl-2-O-debenzoyl-2-O-(4-chlorobenzoyl)baccatin III

S-benzoyl coenzyme A

Refernces

• 1、 -. "METHOD FOR SYNTHESISING AMIDES". Page/Page column 27-28. . Retrieved 2018/03/06.
• 2、 Go, Maybelle Kho,Chow, Jeng Yeong,Cheung, Vivian Wing Ngar,Lim, Yan Ping,Yew, Wen Shan. "Establishing a toolkit for precursor-directed polyketide biosynthesis: Exploring substrate promiscuities of acid-CoA ligases". experimental part. p. 4568 - 4579. Retrieved 2012/08/28.