Trimethyl isocyanurate
TL;DR: Trimethyl isocyanurate (CAS 827-16-7) is a chemical compound with molecular formula C6H9N3O3 and molecular weight 171.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
Also Known As: Trimethyl isocyanurate, trimethyl-1,3,5-triazinane-2,4,6-trione, Methyl isocyanate trimer, methyl isocyanurate, trimethylisocyanurate
| Molecular Formula | C6H9N3O3 |
|---|---|
| Molecular Weight | 171.06 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 60.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 171.06439 |
| Heavy Atoms | 12 |
| Complexity | 196.0 |
| Melting Point | 349 to 177.2 °C |
| Boiling Point | 273.9 °C at 760 mmHg |
Chemical Identifiers
| CAS Number | 827-16-7 |
|---|---|
| SMILES | CN1C(=O)N(C(=O)N(C1=O)C)C |
| InChIKey | AHWDQDMGFXRVFB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Trimethyl isocyanurate (CAS 827-16-7), with molecular formula C6H9N3O3 and molecular weight 171.06 g/mol. IUPAC: 1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione.
Chemical Property Profile of Trimethyl isocyanurate
Property Insights of Trimethyl isocyanurate
The XLogP value of -0.6 indicates that Trimethyl isocyanurate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 60.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Trimethyl isocyanurate. Following Lipinski's Rule of Five, Trimethyl isocyanurate 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 Trimethyl isocyanurate?
The CAS number of Trimethyl isocyanurate is 827-16-7.
What is the molecular formula of Trimethyl isocyanurate?
The molecular formula of Trimethyl isocyanurate is C6H9N3O3.
What is the molecular weight of Trimethyl isocyanurate?
The molecular weight of Trimethyl isocyanurate is 171.06 g/mol.
Where can I buy Trimethyl isocyanurate?
You can request a quote for Trimethyl isocyanurate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethyl isocyanurate?
Yes, KEHONG BIO provides custom synthesis services for Trimethyl isocyanurate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.