西可硫胺
TL;DR: 西可硫胺 (CAS 137-76-8) is a chemical compound with molecular formula C18H26N4O6S and molecular weight 426.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
西可硫胺
ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate
Also Known As: Cetotiamine, ethyl [(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formyla, ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate, (3Z)-4-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(ethoxycarbonyl)sulfanyl]pent-3-en-1-yl ethyl carbonate, 4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(ethoxycarbonyl)sulfanyl]pent-3-en-1-yl ethyl carbonate
| Molecular Formula | C18H26N4O6S |
|---|---|
| Molecular Weight | 426.16 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 159.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Exact Mass | 426.15732 |
| Heavy Atoms | 29 |
| Complexity | 589.0 |
Chemical Identifiers
| CAS Number | 137-76-8 |
|---|---|
| SMILES | CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC |
| InChIKey | YBROOZNJUDHTGE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
西可硫胺 (CAS 137-76-8), with molecular formula C18H26N4O6S and molecular weight 426.16 g/mol. IUPAC: ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate.
Chemical Property Profile of 西可硫胺
Property Insights of 西可硫胺
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 西可硫胺. The TPSA of 159.0 Ų indicates high polarity, suggesting 西可硫胺 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 西可硫胺 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 西可硫胺?
The CAS number of 西可硫胺 is 137-76-8.
What is the molecular formula of 西可硫胺?
The molecular formula of 西可硫胺 is C18H26N4O6S.
What is the molecular weight of 西可硫胺?
The molecular weight of 西可硫胺 is 426.16 g/mol.
Where can I buy 西可硫胺?
You can request a quote for 西可硫胺 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 西可硫胺?
Yes, KEHONG BIO provides custom synthesis services for 西可硫胺 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.