2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
TL;DR: 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CAS 90252-69-0) is a chemical compound with molecular formula C18H17NO2S and molecular weight 311.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
Also Known As: 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate, BAS 01251368, 4H-1,4-Benzothiazine-2-carboxylic acid, 3-methyl-, 2-phenylethyl ester, phenethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate, A2040/0085743
| Molecular Formula | C18H17NO2S |
|---|---|
| Molecular Weight | 311.10 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 311.098 |
| Heavy Atoms | 22 |
| Complexity | 429.0 |
Chemical Identifiers
| CAS Number | 90252-69-0 |
|---|---|
| SMILES | CC1=C(SC2=CC=CC=C2N1)C(=O)OCCC3=CC=CC=C3 |
| InChIKey | YQZFWNDSEARPOZ-UHFFFAOYSA-N |
Product Overview
2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CAS 90252-69-0), with molecular formula C18H17NO2S and molecular weight 311.10 g/mol. IUPAC: 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.
Chemical Property Profile of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
Property Insights of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
The XLogP value of 4.6 indicates that 2-Phenylethyl 3-methyl-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 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate. Following Lipinski's Rule of Five, 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-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 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The CAS number of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is 90252-69-0.
What is the molecular formula of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The molecular formula of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is C18H17NO2S.
What is the molecular weight of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The molecular weight of 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is 311.10 g/mol.
Where can I buy 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
You can request a quote for 2-Phenylethyl 3-methyl-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 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 2-Phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.