司莫司汀
TL;DR: 司莫司汀 (CAS 13909-09-6) is a chemical compound with molecular formula C10H18ClN3O2 and molecular weight 247.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
司莫司汀
1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
Also Known As: semustine, Methyl-CCNU, Semustina, Semustinum, trans-Methyl-CCNU
| Molecular Formula | C10H18ClN3O2 |
|---|---|
| Molecular Weight | 247.11 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 61.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.10875 |
| Heavy Atoms | 16 |
| Complexity | 242.0 |
| Melting Point | 63.9 °C |
| Solubility | less than 1 mg/mL at 64 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 13909-09-6 |
|---|---|
| SMILES | CC1CCC(CC1)NC(=O)N(CCCl)N=O |
| InChIKey | FVLVBPDQNARYJU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
司莫司汀 (CAS 13909-09-6), with molecular formula C10H18ClN3O2 and molecular weight 247.11 g/mol. IUPAC: 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea.
Chemical Property Profile of 司莫司汀
Property Insights of 司莫司汀
The XLogP value of 3.3 indicates that 司莫司汀 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 司莫司汀. Following Lipinski's Rule of Five, 司莫司汀 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
Frequently Asked Questions
What is the CAS number of 司莫司汀?
The CAS number of 司莫司汀 is 13909-09-6.
What is the molecular formula of 司莫司汀?
The molecular formula of 司莫司汀 is C10H18ClN3O2.
What is the molecular weight of 司莫司汀?
The molecular weight of 司莫司汀 is 247.11 g/mol.
Where can I buy 司莫司汀?
You can request a quote for 司莫司汀 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 司莫司汀?
Yes, KEHONG BIO provides custom synthesis services for 司莫司汀 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.