2-Acetylthiamine pyrophosphate
TL;DR: 2-Acetylthiamine pyrophosphate (CAS 104114-88-7) is a chemical compound with molecular formula C14H21ClN4O9P2S and molecular weight 518.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-[hydroxy(phosphonooxy)phosphoryl]oxyacetate chloride
Also Known As: 2-Acetylthiamin pyrophosphate, AcThDP, 2-Acetylthiamine pyrophosphate, Acetylthiamine diphosphate, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-[hydroxy(phosphonooxy)phosphoryl]oxyacetate chloride
| Molecular Formula | C14H21ClN4O9P2S |
|---|---|
| Molecular Weight | 518.02 g/mol |
| LogP | -2.61106 |
| Topological Polar Surface Area | 224.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 11 |
| Exact Mass | 518.0193 |
| Heavy Atoms | 31 |
| Complexity | 684.0 |
Chemical Identifiers
| CAS Number | 104114-88-7 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)COP(=O)(O)OP(=O)(O)O.[Cl-] |
| InChIKey | FCISWEMZFAELCQ-UHFFFAOYSA-N |
Product Overview
2-Acetylthiamine pyrophosphate (CAS 104114-88-7), with molecular formula C14H21ClN4O9P2S and molecular weight 518.02 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-[hydroxy(phosphonooxy)phosphoryl]oxyacetate chloride.
Chemical Property Profile of 2-Acetylthiamine pyrophosphate
Property Insights of 2-Acetylthiamine pyrophosphate
The XLogP value of -2.61106 indicates that 2-Acetylthiamine pyrophosphate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 224.0 Ų indicates high polarity, suggesting 2-Acetylthiamine pyrophosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Acetylthiamine pyrophosphate has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Acetylthiamine pyrophosphate?
The CAS number of 2-Acetylthiamine pyrophosphate is 104114-88-7.
What is the molecular formula of 2-Acetylthiamine pyrophosphate?
The molecular formula of 2-Acetylthiamine pyrophosphate is C14H21ClN4O9P2S.
What is the molecular weight of 2-Acetylthiamine pyrophosphate?
The molecular weight of 2-Acetylthiamine pyrophosphate is 518.02 g/mol.
Where can I buy 2-Acetylthiamine pyrophosphate?
You can request a quote for 2-Acetylthiamine pyrophosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Acetylthiamine pyrophosphate?
Yes, KEHONG BIO provides custom synthesis services for 2-Acetylthiamine pyrophosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.