1,3-Dimethyl-1,3-dinitro-harnstoff
TL;DR: 1,3-Dimethyl-1,3-dinitro-harnstoff (CAS 25639-68-3) is a chemical compound with molecular formula C24H33ClFN7O7S2 and molecular weight 649.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
Also Known As: 1,3-Dimethyl-1,3-dinitro-harnstoff, ethanesulfonic acid- 5-[({3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]propyl}carbamoyl)amino]-2-methylbenzenesulfonyl fluoride(1:1), 5-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]-2-methylbenzenesulfonyl fluoride,ethanesulfonic acid, 5-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]-2-methylbenzenesulfonyl fluoride; ethanesulfonic acid, 5-[3-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
| Molecular Formula | C24H33ClFN7O7S2 |
|---|---|
| Molecular Weight | 649.16 g/mol |
| LogP | 2.97682 |
| Topological Polar Surface Area | 236.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 649.1555 |
| Heavy Atoms | 42 |
| Complexity | 1060.0 |
Chemical Identifiers
| CAS Number | 25639-68-3 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC1=C(C=C(C=C1)NC(=O)NCCCOC2=C(C=C(C=C2)N3C(=NC(=NC3(C)C)N)N)Cl)S(=O)(=O)F |
| InChIKey | HWMUYDBDFSVLLU-UHFFFAOYSA-N |
Product Overview
1,3-Dimethyl-1,3-dinitro-harnstoff (CAS 25639-68-3), with molecular formula C24H33ClFN7O7S2 and molecular weight 649.16 g/mol. IUPAC: 5-[3-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propylcarbamoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid.
Chemical Property Profile of 1,3-Dimethyl-1,3-dinitro-harnstoff
Property Insights of 1,3-Dimethyl-1,3-dinitro-harnstoff
The XLogP value of 2.97682 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl-1,3-dinitro-harnstoff. The TPSA of 236.0 Ų indicates high polarity, suggesting 1,3-Dimethyl-1,3-dinitro-harnstoff may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Dimethyl-1,3-dinitro-harnstoff has 5 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 1,3-Dimethyl-1,3-dinitro-harnstoff?
The CAS number of 1,3-Dimethyl-1,3-dinitro-harnstoff is 25639-68-3.
What is the molecular formula of 1,3-Dimethyl-1,3-dinitro-harnstoff?
The molecular formula of 1,3-Dimethyl-1,3-dinitro-harnstoff is C24H33ClFN7O7S2.
What is the molecular weight of 1,3-Dimethyl-1,3-dinitro-harnstoff?
The molecular weight of 1,3-Dimethyl-1,3-dinitro-harnstoff is 649.16 g/mol.
Where can I buy 1,3-Dimethyl-1,3-dinitro-harnstoff?
You can request a quote for 1,3-Dimethyl-1,3-dinitro-harnstoff directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl-1,3-dinitro-harnstoff?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl-1,3-dinitro-harnstoff and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.