1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester
TL;DR: 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester (CAS 86628-26-4) is a chemical compound with molecular formula C12H13NO3S and molecular weight 251.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate
Also Known As: Methyl 2,3,4,5-tetrahydro-5-oxo-1,4-benzothiazepine-2-acetate, Methyl 2,3-dihydro-1,5-benzothiazepin-5(4H)-one-2-acetate, 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester, methyl 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate, Methyl (4-hydroxy-2,3-dihydro-1,5-benzothiazepin-2-yl)acetate
| Molecular Formula | C12H13NO3S |
|---|---|
| Molecular Weight | 251.06 g/mol |
| LogP | 2.0526 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 251.06161 |
| Heavy Atoms | 17 |
| Complexity | 445.1318 |
Chemical Identifiers
| CAS Number | 86628-26-4 |
|---|---|
| SMILES | COC(=O)CC1CC(=O)NC2=CC=CC=C2S1 |
Product Overview
1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester (CAS 86628-26-4), with molecular formula C12H13NO3S and molecular weight 251.06 g/mol. IUPAC: methyl 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate.
Chemical Property Profile of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester
Property Insights of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester
The XLogP value of 2.0526 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester. With a topological polar surface area (TPSA) of 55.4 Ų, 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester 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 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester?
The CAS number of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester is 86628-26-4.
What is the molecular formula of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester?
The molecular formula of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester is C12H13NO3S.
What is the molecular weight of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester?
The molecular weight of 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester is 251.06 g/mol.
Where can I buy 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester?
You can request a quote for 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,5-Benzothiazepine-2-acetic acid, 2,3,4,5-tetrahydro-4-oxo-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.