Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
TL;DR: Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CAS 296247-23-9) is a chemical compound with molecular formula C15H16F3NO2S and molecular weight 331.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
Also Known As: TimTec1_005724, 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate, A2242/0094436, Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate, Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate #
| Molecular Formula | C15H16F3NO2S |
|---|---|
| Molecular Weight | 331.09 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 331.0854 |
| Heavy Atoms | 22 |
| Complexity | 462.0 |
Chemical Identifiers
| CAS Number | 296247-23-9 |
|---|---|
| SMILES | CC1=C(SC2=C(N1)C=C(C=C2)C(F)(F)F)C(=O)OCC(C)C |
| InChIKey | UCMSFGSFHPCQCU-UHFFFAOYSA-N |
Product Overview
Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CAS 296247-23-9), with molecular formula C15H16F3NO2S and molecular weight 331.09 g/mol. IUPAC: 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.
Chemical Property Profile of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
Property Insights of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
The XLogP value of 4.8 indicates that Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate. Following Lipinski's Rule of Five, Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate has 1 hydrogen bond donor(s) and 7 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 Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The CAS number of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is 296247-23-9.
What is the molecular formula of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The molecular formula of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is C15H16F3NO2S.
What is the molecular weight of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The molecular weight of Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is 331.09 g/mol.
Where can I buy Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
You can request a quote for Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.