(4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid
TL;DR: (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid (CAS 17547-79-4) is a chemical compound with molecular formula C11H11NO3S and molecular weight 237.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
Also Known As: (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid, 5862AD, 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid, Benzo[b]perhydrothiazepin-4-one-3-acetic acid, 1,5-Benzothiazepine-3-aceticacid, 2,3,4,5-tetrahydro-4-oxo-
| Molecular Formula | C11H11NO3S |
|---|---|
| Molecular Weight | 237.05 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 91.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 237.04596 |
| Heavy Atoms | 16 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 17547-79-4 |
|---|---|
| SMILES | C1C(C(=O)NC2=CC=CC=C2S1)CC(=O)O |
| InChIKey | VCSCQLDBPVHQPW-UHFFFAOYSA-N |
Product Overview
(4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid (CAS 17547-79-4), with molecular formula C11H11NO3S and molecular weight 237.05 g/mol. IUPAC: 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid.
Chemical Property Profile of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid
Property Insights of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid. The TPSA of 91.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid. Following Lipinski's Rule of Five, (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid has 2 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 (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid?
The CAS number of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid is 17547-79-4.
What is the molecular formula of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid?
The molecular formula of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid is C11H11NO3S.
What is the molecular weight of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid?
The molecular weight of (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid is 237.05 g/mol.
Where can I buy (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid?
You can request a quote for (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.