Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate
TL;DR: Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate (CAS 86628-23-1) is a chemical compound with molecular formula C12H13NO3S and molecular weight 251.06161 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzothiazepin-2-yl)acetate
Also Known As: Methyl 2,3,4,5-tetrahydro-4-oxo-1,5-benzothiazepine-2-acetate, Methyl 2,3-dihydro-1,4-benzothiazepin-4(5H)-one-2-acetate, 1,4-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-5-oxo-, methyl ester, Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate, methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzothiazepin-2-yl)acetate
Technical Specifications
| Molecular Formula | C12H13NO3S |
| Molecular Weight | 251.06161 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 80.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 251.06161 Da |
| Heavy Atoms | 17 |
| Complexity | 308.0 |
| SMILES | COC(=O)CC1CNC(=O)C2=CC=CC=C2S1 |
| InChIKey | WZRLKBDLMMMYTG-UHFFFAOYSA-N |
Chemical Property Profile of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate
Property Insights of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate. The TPSA of 80.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate. Following Lipinski's Rule of Five, Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate 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
What is the CAS number of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate?
The CAS number of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate is 86628-23-1.
What is the molecular formula of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate?
The molecular formula of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate is C12H13NO3S.
What is the molecular weight of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate?
The molecular weight of Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate is 251.06161 g/mol.
Where can I buy Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate?
You can request a quote for Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate?
Yes, CoreyChem provides custom synthesis services for Methyl (5-hydroxy-2,3-dihydro-1,4-benzothiazepin-2-yl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.