Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-
TL;DR: Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- (CAS 94594-36-2) is a chemical compound with molecular formula C14H16N2O2 and molecular weight 244.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-tert-butyl-2,4-diisocyanato-3,5-dimethylbenzene
Also Known As: 1-tert-butyl-2,4-diisocyanato-3,5-dimethylbenzene, benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-, n-[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]-2-(2-methoxyethoxy)benzenesulfonamide, RefChem:323487, InChI=1/C14H16N2O2/c1-9-6-11(14(3,4)5)13(16-8-18)10(2)12(9)15-7-17/h6H,1-5H
| Molecular Formula | C14H16N2O2 |
|---|---|
| Molecular Weight | 244.12 g/mol |
| LogP | 5.9 |
| Topological Polar Surface Area | 58.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 244.12119 |
| Heavy Atoms | 18 |
| Complexity | 387.0 |
Chemical Identifiers
| CAS Number | 94594-36-2 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1N=C=O)C)N=C=O)C(C)(C)C |
| InChIKey | KUJDBYRULQAREX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- (CAS 94594-36-2), with molecular formula C14H16N2O2 and molecular weight 244.12 g/mol. IUPAC: 1-tert-butyl-2,4-diisocyanato-3,5-dimethylbenzene.
Chemical Property Profile of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-
Property Insights of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-
The XLogP value of 5.9 indicates that Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.9 Ų, Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-?
The CAS number of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- is 94594-36-2.
What is the molecular formula of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-?
The molecular formula of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- is C14H16N2O2.
What is the molecular weight of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-?
The molecular weight of Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- is 244.12 g/mol.
Where can I buy Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-?
You can request a quote for Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-3,5-dimethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.