Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
TL;DR: Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CAS 676438-98-5) is a chemical compound with molecular formula C8H7F3N2O2S and molecular weight 252.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
Also Known As: Maybridge4_000910, abbypharma ap-10-1138, ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate, ethyl 2-mercapto-4-(trifluoromethyl)pyrimidine-5-carboxylate, IDI1_031492
| Molecular Formula | C8H7F3N2O2S |
|---|---|
| Molecular Weight | 252.02 g/mol |
| LogP | 2.33469 |
| Topological Polar Surface Area | 54.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 252.01804 |
| Heavy Atoms | 16 |
| Complexity | 455.33203 |
Chemical Identifiers
| CAS Number | 676438-98-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=S)N=C1)C(F)(F)F |
Product Overview
Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CAS 676438-98-5), with molecular formula C8H7F3N2O2S and molecular weight 252.02 g/mol. IUPAC: ethyl 2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.
Chemical Property Profile of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
Property Insights of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
The XLogP value of 2.33469 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate. With a topological polar surface area (TPSA) of 54.98 Ų, Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has 1 hydrogen bond donor(s) and 4 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 Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The CAS number of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is 676438-98-5.
What is the molecular formula of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The molecular formula of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is C8H7F3N2O2S.
What is the molecular weight of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The molecular weight of Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is 252.02 g/mol.
Where can I buy Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
You can request a quote for Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.