Semustine
TL;DR: Semustine (CAS 13909-09-6) is a chemical compound with molecular formula C10H18ClN3O2 and molecular weight 247.10875 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
Also Known As: semustine, Methyl-CCNU, Semustina, Semustinum, trans-Methyl-CCNU
Application Areas
Top 5 of 16 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C10H18ClN3O2 |
| Molecular Weight | 247.10875 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 61.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.10875 Da |
| Heavy Atoms | 16 |
| Complexity | 242.0 |
| Melting Point | 147 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 64 °F (NTP, 1992) |
| SMILES | CC1CCC(CC1)NC(=O)N(CCCl)N=O |
| InChIKey | FVLVBPDQNARYJU-UHFFFAOYSA-N |
Product Description
Applications: Semustine is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Semustine (CAS 13909-09-6) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Semustine (CAS 13909-09-6) is a pharmaceutical intermediate with the molecular formula C10H18ClN3O2 and a molecular weight of 247.11 g/mol. Key physical properties include a solubility: less than 1 mg/mL at 64 °F (NTP, 1992). It is also known as semustine and Methyl-CCNU.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Semustine
Property Insights of Semustine
The XLogP value of 3.3 indicates that Semustine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Semustine. Following Lipinski's Rule of Five, Semustine has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Semustine?
The CAS number of Semustine is 13909-09-6.
What is the molecular formula of Semustine?
The molecular formula of Semustine is C10H18ClN3O2.
What is the molecular weight of Semustine?
The molecular weight of Semustine is 247.10875 g/mol.
What are the applications of Semustine?
Semustine is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Semustine (CAS 13909-09-6) with custom...
Where can I buy Semustine?
You can request a quote for Semustine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Semustine?
Yes, CoreyChem provides custom synthesis services for Semustine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.