3-oxobutanoyl-CoA
TL;DR: 3-oxobutanoyl-CoA (CAS 1420-36-6) is a chemical compound with molecular formula C25H40N7O18P3S and molecular weight 851.13635 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
Also Known As: acetoacetyl-CoA, Acetoacetyl coa, 3-oxobutanoyl-CoA, acetoacetyl-coenzyme a, Acetoacetyl coenzyme A
Technical Specifications
| Molecular Formula | C25H40N7O18P3S |
| Molecular Weight | 851.13635 g/mol |
| XLogP | -5.8 |
| Topological Polar Surface Area (TPSA) | 406.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Exact Mass | 851.13635 Da |
| Heavy Atoms | 54 |
| Complexity | 1490.0 |
| SMILES | CC(=O)CC(=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 |
| InChIKey | OJFDKHTZOUZBOS-UHFFFAOYSA-N |
Product Description
Applications: 3-oxobutanoyl-CoA is used in organic synthesis and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
3-oxobutanoyl-CoA is a fine chemical identified by CAS number 1420-36-6 and the molecular formula C25H40N7O18P3S and a molecular weight of 851.14 g/mol. Synonyms include acetoacetyl-CoA and Acetoacetyl coa.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 3-oxobutanoyl-CoA
Property Insights of 3-oxobutanoyl-CoA
The XLogP value of -5.8 indicates that 3-oxobutanoyl-CoA is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 406.0 Ų indicates high polarity, suggesting 3-oxobutanoyl-CoA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-oxobutanoyl-CoA has 9 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 3-oxobutanoyl-CoA?
The CAS number of 3-oxobutanoyl-CoA is 1420-36-6.
What is the molecular formula of 3-oxobutanoyl-CoA?
The molecular formula of 3-oxobutanoyl-CoA is C25H40N7O18P3S.
What is the molecular weight of 3-oxobutanoyl-CoA?
The molecular weight of 3-oxobutanoyl-CoA is 851.13635 g/mol.
What are the applications of 3-oxobutanoyl-CoA?
3-oxobutanoyl-CoA is used in organic synthesis and process chemistry. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Where can I buy 3-oxobutanoyl-CoA?
You can request a quote for 3-oxobutanoyl-CoA directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-oxobutanoyl-CoA?
Yes, CoreyChem provides custom synthesis services for 3-oxobutanoyl-CoA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.