Desmethylbrotizolam
TL;DR: Desmethylbrotizolam (CAS 57801-97-5) is a chemical compound with molecular formula C14H8BrClN4S and molecular weight 377.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Also Known As: Desmethylbrotizolam, Brotizolam impurity B, We 956, Brotizolam EP Impurity B, Brotizolam impurity B CRS
| Molecular Formula | C14H8BrClN4S |
|---|---|
| Molecular Weight | 377.93 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 71.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 377.93417 |
| Heavy Atoms | 21 |
| Complexity | 437.0 |
Chemical Identifiers
| CAS Number | 57801-97-5 |
|---|---|
| SMILES | C1C2=NN=CN2C3=C(C=C(S3)Br)C(=N1)C4=CC=CC=C4Cl |
| InChIKey | JTELAICMLYYCCL-UHFFFAOYSA-N |
Product Overview
Desmethylbrotizolam (CAS 57801-97-5), with molecular formula C14H8BrClN4S and molecular weight 377.93 g/mol. IUPAC: 4-bromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
Chemical Property Profile of Desmethylbrotizolam
Property Insights of Desmethylbrotizolam
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Desmethylbrotizolam. The TPSA of 71.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Desmethylbrotizolam. Following Lipinski's Rule of Five, Desmethylbrotizolam has 0 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 Desmethylbrotizolam?
The CAS number of Desmethylbrotizolam is 57801-97-5.
What is the molecular formula of Desmethylbrotizolam?
The molecular formula of Desmethylbrotizolam is C14H8BrClN4S.
What is the molecular weight of Desmethylbrotizolam?
The molecular weight of Desmethylbrotizolam is 377.93 g/mol.
Where can I buy Desmethylbrotizolam?
You can request a quote for Desmethylbrotizolam directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Desmethylbrotizolam?
Yes, KEHONG BIO provides custom synthesis services for Desmethylbrotizolam and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.