乙溴替丁
TL;DR: 乙溴替丁 (CAS 100981-43-9) is a chemical compound with molecular formula C14H17BrN6O2S3 and molecular weight 475.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙溴替丁
N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide
Also Known As: Ebrotidine, Ebrotidina, Ebrotidinum, Ebrotiding, ebrodin
| Molecular Formula | C14H17BrN6O2S3 |
|---|---|
| Molecular Weight | 475.98 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 198.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 475.97586 |
| Heavy Atoms | 26 |
| Complexity | 586.0 |
Chemical Identifiers
| CAS Number | 100981-43-9 |
|---|---|
| SMILES | C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br |
| InChIKey | ZQHFZHPUZXNPMF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙溴替丁 (CAS 100981-43-9), with molecular formula C14H17BrN6O2S3 and molecular weight 475.98 g/mol. IUPAC: N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide.
Chemical Property Profile of 乙溴替丁
Property Insights of 乙溴替丁
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙溴替丁. The TPSA of 198.0 Ų indicates high polarity, suggesting 乙溴替丁 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 乙溴替丁 has 3 hydrogen bond donor(s) and 7 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 乙溴替丁?
The CAS number of 乙溴替丁 is 100981-43-9.
What is the molecular formula of 乙溴替丁?
The molecular formula of 乙溴替丁 is C14H17BrN6O2S3.
What is the molecular weight of 乙溴替丁?
The molecular weight of 乙溴替丁 is 475.98 g/mol.
Where can I buy 乙溴替丁?
You can request a quote for 乙溴替丁 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙溴替丁?
Yes, KEHONG BIO provides custom synthesis services for 乙溴替丁 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.