Einecs 226-004-4
TL;DR: Einecs 226-004-4 (CAS 5206-52-0) is a chemical compound with molecular formula C17H14N4O3 and molecular weight 322.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-bis(3-isocyanato-4-methylphenyl)urea
Also Known As: 1,3-bis(3-isocyanato-4-methylphenyl)urea, 5,5'-Ureylenedi-o-tolyl diisocyanate, KST-1B4913, N,N -Bis(3-isocyanato-4-methylphenyl)urea, N,N'-bis-(3-isocyanato-4-methyl-phenyl)-urea
| Molecular Formula | C17H14N4O3 |
|---|---|
| Molecular Weight | 322.11 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 322.1066 |
| Heavy Atoms | 24 |
| Complexity | 494.0 |
Chemical Identifiers
| CAS Number | 5206-52-0 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C)N=C=O)N=C=O |
| InChIKey | VZWWZEJXAIOUFX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Einecs 226-004-4 (CAS 5206-52-0), with molecular formula C17H14N4O3 and molecular weight 322.11 g/mol. IUPAC: 1,3-bis(3-isocyanato-4-methylphenyl)urea.
Chemical Property Profile of Einecs 226-004-4
Property Insights of Einecs 226-004-4
The XLogP value of 4.8 indicates that Einecs 226-004-4 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Einecs 226-004-4. Following Lipinski's Rule of Five, Einecs 226-004-4 has 2 hydrogen bond donor(s) and 5 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 Einecs 226-004-4?
The CAS number of Einecs 226-004-4 is 5206-52-0.
What is the molecular formula of Einecs 226-004-4?
The molecular formula of Einecs 226-004-4 is C17H14N4O3.
What is the molecular weight of Einecs 226-004-4?
The molecular weight of Einecs 226-004-4 is 322.11 g/mol.
Where can I buy Einecs 226-004-4?
You can request a quote for Einecs 226-004-4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Einecs 226-004-4?
Yes, KEHONG BIO provides custom synthesis services for Einecs 226-004-4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.