NCIOpen2_007968
TL;DR: NCIOpen2_007968 (CAS 76993-14-1) is a chemical compound with molecular formula C12H17Cl3NOPS and molecular weight 358.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-N-(2-chloroethyl)-N-[chloromethyl-(4-methylphenyl)sulfanylphosphoryl]ethanamine
Also Known As: NCIOpen2_007968, s-(4-methylphenyl) n,n-bis(2-chloroethyl)-p-(chloromethyl)phosphonamidothioate, 2-chloro-N-(2-chloroethyl)-N-[chloromethyl-(4-methylphenyl)sulfanylphosphoryl]ethanamine
| Molecular Formula | C12H17Cl3NOPS |
|---|---|
| Molecular Weight | 358.98 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 358.9834 |
| Heavy Atoms | 19 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 76993-14-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SP(=O)(CCl)N(CCCl)CCCl |
| InChIKey | WJFQDOGTFXFIOF-UHFFFAOYSA-N |
Product Overview
NCIOpen2_007968 (CAS 76993-14-1), with molecular formula C12H17Cl3NOPS and molecular weight 358.98 g/mol. IUPAC: 2-chloro-N-(2-chloroethyl)-N-[chloromethyl-(4-methylphenyl)sulfanylphosphoryl]ethanamine.
Chemical Property Profile of NCIOpen2_007968
Property Insights of NCIOpen2_007968
The XLogP value of 3.8 indicates that NCIOpen2_007968 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.6 Ų, NCIOpen2_007968 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, NCIOpen2_007968 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 NCIOpen2_007968?
The CAS number of NCIOpen2_007968 is 76993-14-1.
What is the molecular formula of NCIOpen2_007968?
The molecular formula of NCIOpen2_007968 is C12H17Cl3NOPS.
What is the molecular weight of NCIOpen2_007968?
The molecular weight of NCIOpen2_007968 is 358.98 g/mol.
Where can I buy NCIOpen2_007968?
You can request a quote for NCIOpen2_007968 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIOpen2_007968?
Yes, KEHONG BIO provides custom synthesis services for NCIOpen2_007968 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.