2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
TL;DR: 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (CAS 13338-13-1) is a chemical compound with molecular formula C12H17NS and molecular weight 207.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2,4-trimethyl-4,5-dihydro-3H-1,5-benzothiazepine
Also Known As: 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, 2,2,4-trimethyl-4,5-dihydro-3H-1,5-benzothiazepine, 2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine, 1,5-Benzothiazepine, 2,3,4,5-tetrahydro-2,2,4-trimethyl-, 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine #
| Molecular Formula | C12H17NS |
|---|---|
| Molecular Weight | 207.11 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 207.10817 |
| Heavy Atoms | 14 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 13338-13-1 |
|---|---|
| SMILES | CC1CC(SC2=CC=CC=C2N1)(C)C |
| InChIKey | URHIRPNXXQDFFA-UHFFFAOYSA-N |
Product Overview
2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (CAS 13338-13-1), with molecular formula C12H17NS and molecular weight 207.11 g/mol. IUPAC: 2,2,4-trimethyl-4,5-dihydro-3H-1,5-benzothiazepine.
Chemical Property Profile of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
Property Insights of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
The XLogP value of 3.6 indicates that 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine has 1 hydrogen bond donor(s) and 2 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 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The CAS number of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is 13338-13-1.
What is the molecular formula of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The molecular formula of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is C12H17NS.
What is the molecular weight of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The molecular weight of 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is 207.11 g/mol.
Where can I buy 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
You can request a quote for 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
Yes, KEHONG BIO provides custom synthesis services for 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.