TRIAZINATE
TL;DR: TRIAZINATE (CAS 41191-04-2) is a chemical compound with molecular formula C23H31ClN6O5S and molecular weight 538.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid
Also Known As: Baker's Antifol, Baker's Antifolate, Baker's Antifolante, Baker's Antifol soluble, Bakers Antifol
| Molecular Formula | C23H31ClN6O5S |
|---|---|
| Molecular Weight | 538.18 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 538.1765 |
| Heavy Atoms | 36 |
| Complexity | 800.0 |
Chemical Identifiers
| CAS Number | 41191-04-2 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C |
| InChIKey | HKPVIFTWECXNPY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
TRIAZINATE (CAS 41191-04-2), with molecular formula C23H31ClN6O5S and molecular weight 538.18 g/mol. IUPAC: 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid.
Chemical Property Profile of TRIAZINATE
Property Insights of TRIAZINATE
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for TRIAZINATE. The TPSA of 172.0 Ų indicates high polarity, suggesting TRIAZINATE may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, TRIAZINATE has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of TRIAZINATE?
The CAS number of TRIAZINATE is 41191-04-2.
What is the molecular formula of TRIAZINATE?
The molecular formula of TRIAZINATE is C23H31ClN6O5S.
What is the molecular weight of TRIAZINATE?
The molecular weight of TRIAZINATE is 538.18 g/mol.
Where can I buy TRIAZINATE?
You can request a quote for TRIAZINATE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for TRIAZINATE?
Yes, KEHONG BIO provides custom synthesis services for TRIAZINATE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.