2-Bromoacetyl coenzyme A
TL;DR: 2-Bromoacetyl coenzyme A (CAS 95066-33-4) is a chemical compound with molecular formula C23H37BrN7O17P3S and molecular weight 887.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-bromoethanethioate
Also Known As: 2-Bromoacetyl-coa, 2-Bromoacetyl coenzyme A, Coenzyme A, 2-bromoacetyl, Coenzyme A, S-(bromoacetate), 2-Bromoacetyl-CoA; (Acyl-CoA); [M+H]+;
| Molecular Formula | C23H37BrN7O17P3S |
|---|---|
| Molecular Weight | 887.04 g/mol |
| LogP | -4.8 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 21 |
| Exact Mass | 887.0363 |
| Heavy Atoms | 52 |
| Complexity | 1400.0 |
Chemical Identifiers
| CAS Number | 95066-33-4 |
|---|---|
| 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)CBr)O |
| InChIKey | RNBXHSPQPNFOKA-GRFIIANRSA-N |
Product Overview
2-Bromoacetyl coenzyme A (CAS 95066-33-4), with molecular formula C23H37BrN7O17P3S and molecular weight 887.04 g/mol. IUPAC: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-bromoethanethioate.
Chemical Property Profile of 2-Bromoacetyl coenzyme A
Property Insights of 2-Bromoacetyl coenzyme A
The XLogP value of -4.8 indicates that 2-Bromoacetyl coenzyme A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 389.0 Ų indicates high polarity, suggesting 2-Bromoacetyl coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Bromoacetyl coenzyme A has 9 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Bromoacetyl coenzyme A?
The CAS number of 2-Bromoacetyl coenzyme A is 95066-33-4.
What is the molecular formula of 2-Bromoacetyl coenzyme A?
The molecular formula of 2-Bromoacetyl coenzyme A is C23H37BrN7O17P3S.
What is the molecular weight of 2-Bromoacetyl coenzyme A?
The molecular weight of 2-Bromoacetyl coenzyme A is 887.04 g/mol.
Where can I buy 2-Bromoacetyl coenzyme A?
You can request a quote for 2-Bromoacetyl coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Bromoacetyl coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 2-Bromoacetyl coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.