12H-033
TL;DR: 12H-033 (CAS 400077-06-7) is a chemical compound with molecular formula C15H7F6N3OS and molecular weight 391.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
Also Known As: 12H-033, 2-({2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl}sulfanyl)-4-(trifluoromethyl)-5-pyrimidinecarbonitrile, 2-({2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl}sulfanyl)-4-(trifluoromethyl)pyrimidine-5-carbonitrile, 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
| Molecular Formula | C15H7F6N3OS |
|---|---|
| Molecular Weight | 391.02 g/mol |
| LogP | 4.36088 |
| Topological Polar Surface Area | 66.64 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 391.0214 |
| Heavy Atoms | 26 |
| Complexity | 872.9062 |
Chemical Identifiers
| CAS Number | 400077-06-7 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)C(=O)CSC2=NC=C(C(=N2)C(F)(F)F)C#N |
Product Overview
12H-033 (CAS 400077-06-7), with molecular formula C15H7F6N3OS and molecular weight 391.02 g/mol. IUPAC: 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile.
Chemical Property Profile of 12H-033
Property Insights of 12H-033
The XLogP value of 4.36088 indicates that 12H-033 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.64 Ų falls within the moderate polarity range, balancing permeability and solubility for 12H-033. Following Lipinski's Rule of Five, 12H-033 has 0 hydrogen bond donor(s) and 5 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 12H-033?
The CAS number of 12H-033 is 400077-06-7.
What is the molecular formula of 12H-033?
The molecular formula of 12H-033 is C15H7F6N3OS.
What is the molecular weight of 12H-033?
The molecular weight of 12H-033 is 391.02 g/mol.
Where can I buy 12H-033?
You can request a quote for 12H-033 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12H-033?
Yes, KEHONG BIO provides custom synthesis services for 12H-033 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.