Rocastine fumarate
TL;DR: Rocastine fumarate (CAS 91833-50-0) is a chemical compound with molecular formula C17H23N3O5S and molecular weight 381.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
Also Known As: Rocastine fumarate, Pyrido(3,2-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-, (2E)-2-butenedioate, (E)-but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione, Pyrido(3,2-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-, (2E)-2-butenedioate (1:1), Pyrido(3,2-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-, (E)-2-butenedioate
| Molecular Formula | C17H23N3O5S |
|---|---|
| Molecular Weight | 381.14 g/mol |
| LogP | 1.1134 |
| Topological Polar Surface Area | 103.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 381.13583 |
| Heavy Atoms | 26 |
| Complexity | 662.1171 |
Chemical Identifiers
| CAS Number | 91833-50-0 |
|---|---|
| SMILES | CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C.C(=C/C(=O)O)\C(=O)O |
Product Overview
Rocastine fumarate (CAS 91833-50-0), with molecular formula C17H23N3O5S and molecular weight 381.14 g/mol. IUPAC: (E)-but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione.
Chemical Property Profile of Rocastine fumarate
Property Insights of Rocastine fumarate
The XLogP value of 1.1134 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Rocastine fumarate. The TPSA of 103.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Rocastine fumarate. Following Lipinski's Rule of Five, Rocastine fumarate has 2 hydrogen bond donor(s) and 6 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 Rocastine fumarate?
The CAS number of Rocastine fumarate is 91833-50-0.
What is the molecular formula of Rocastine fumarate?
The molecular formula of Rocastine fumarate is C17H23N3O5S.
What is the molecular weight of Rocastine fumarate?
The molecular weight of Rocastine fumarate is 381.14 g/mol.
Where can I buy Rocastine fumarate?
You can request a quote for Rocastine fumarate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Rocastine fumarate?
Yes, KEHONG BIO provides custom synthesis services for Rocastine fumarate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.