克菌丹
TL;DR: 克菌丹 (CAS 133-06-2) is a chemical compound with molecular formula C9H8Cl3NO2S and molecular weight 298.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
克菌丹
2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Also Known As: CAPTAN, Orthocide, Aacaptan, Merpan, Vondcaptan
| Molecular Formula | C9H8Cl3NO2S |
|---|---|
| Molecular Weight | 298.93 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 62.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 298.93414 |
| Heavy Atoms | 16 |
| Complexity | 340.0 |
| Melting Point | 177.8 °C |
| Boiling Point | Decomposes |
| Density | 1.74 at 20.0 °C |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| Vapor Pressure | less than 0.00001 mmHg at 25.0 °C |
Chemical Identifiers
| CAS Number | 133-06-2 |
|---|---|
| SMILES | C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl |
| InChIKey | LDVVMCZRFWMZSG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
克菌丹 (CAS 133-06-2), with molecular formula C9H8Cl3NO2S and molecular weight 298.93 g/mol. IUPAC: 2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
Chemical Property Profile of 克菌丹
Property Insights of 克菌丹
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 克菌丹. The TPSA of 62.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 克菌丹. Following Lipinski's Rule of Five, 克菌丹 has 0 hydrogen bond donor(s) and 3 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 克菌丹?
The CAS number of 克菌丹 is 133-06-2.
What is the molecular formula of 克菌丹?
The molecular formula of 克菌丹 is C9H8Cl3NO2S.
What is the molecular weight of 克菌丹?
The molecular weight of 克菌丹 is 298.93 g/mol.
Where can I buy 克菌丹?
You can request a quote for 克菌丹 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 克菌丹?
Yes, KEHONG BIO provides custom synthesis services for 克菌丹 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.