Captan-binepacryl mixt.
TL;DR: Captan-binepacryl mixt. (CAS 72539-73-2) is a chemical compound with molecular formula C24H26Cl3N3O8S and molecular weight 621.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Also Known As: Captan-binepacryl mixt., 2-Butenoic acid, 3-methyl-, 2-(1-methylpropyl)-4,6-dinitrophenyl ester, mixt. with 3a,4,7,7a-tetrahydro-2-((trichloromethyl)thio)-1H-isoindole-1,3(2H)-dione, (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate; 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione, 2-(Butan-2-yl)-4,6-dinitrophenyl 3-methylbut-2-enoate--2-[(trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione (1/1)
| Molecular Formula | C24H26Cl3N3O8S |
|---|---|
| Molecular Weight | 621.05 g/mol |
| LogP | 6.8016 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 621.0506 |
| Heavy Atoms | 39 |
| Complexity | 829.0 |
Chemical Identifiers
| CAS Number | 72539-73-2 |
|---|---|
| SMILES | CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C.C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl |
| InChIKey | LPCSMHILQXRUDB-UHFFFAOYSA-N |
Product Overview
Captan-binepacryl mixt. (CAS 72539-73-2), with molecular formula C24H26Cl3N3O8S and molecular weight 621.05 g/mol. IUPAC: (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
Chemical Property Profile of Captan-binepacryl mixt.
Property Insights of Captan-binepacryl mixt.
The XLogP value of 6.8016 indicates that Captan-binepacryl mixt. is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 181.0 Ų indicates high polarity, suggesting Captan-binepacryl mixt. may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Captan-binepacryl mixt. has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Captan-binepacryl mixt.?
The CAS number of Captan-binepacryl mixt. is 72539-73-2.
What is the molecular formula of Captan-binepacryl mixt.?
The molecular formula of Captan-binepacryl mixt. is C24H26Cl3N3O8S.
What is the molecular weight of Captan-binepacryl mixt.?
The molecular weight of Captan-binepacryl mixt. is 621.05 g/mol.
Where can I buy Captan-binepacryl mixt.?
You can request a quote for Captan-binepacryl mixt. directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Captan-binepacryl mixt.?
Yes, KEHONG BIO provides custom synthesis services for Captan-binepacryl mixt. and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.