Benzene, 3-isocyanato-1,2,4,5-tetramethyl-
TL;DR: Benzene, 3-isocyanato-1,2,4,5-tetramethyl- (CAS 58149-28-3) is a chemical compound with molecular formula C11H13NO and molecular weight 175.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isocyanato-1,2,4,5-tetramethylbenzene
Also Known As: Durene isocyanate, 3-isocyanato-1,2,4,5-tetramethylbenzene, 2,3,5,6-tetramethylphenylisocyanate, Benzene, 3-isocyanato-1,2,4,5-tetramethyl-, 2,3,5,6-Tetramethyl-1-isocyanato-benzol
| Molecular Formula | C11H13NO |
|---|---|
| Molecular Weight | 175.10 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 175.09972 |
| Heavy Atoms | 13 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 58149-28-3 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1C)N=C=O)C)C |
| InChIKey | QSABNASXRYPSQC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 3-isocyanato-1,2,4,5-tetramethyl- (CAS 58149-28-3), with molecular formula C11H13NO and molecular weight 175.10 g/mol. IUPAC: 3-isocyanato-1,2,4,5-tetramethylbenzene.
Chemical Property Profile of Benzene, 3-isocyanato-1,2,4,5-tetramethyl-
Property Insights of Benzene, 3-isocyanato-1,2,4,5-tetramethyl-
The XLogP value of 4.2 indicates that Benzene, 3-isocyanato-1,2,4,5-tetramethyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, Benzene, 3-isocyanato-1,2,4,5-tetramethyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 3-isocyanato-1,2,4,5-tetramethyl- has 0 hydrogen bond donor(s) and 2 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 Benzene, 3-isocyanato-1,2,4,5-tetramethyl-?
The CAS number of Benzene, 3-isocyanato-1,2,4,5-tetramethyl- is 58149-28-3.
What is the molecular formula of Benzene, 3-isocyanato-1,2,4,5-tetramethyl-?
The molecular formula of Benzene, 3-isocyanato-1,2,4,5-tetramethyl- is C11H13NO.
What is the molecular weight of Benzene, 3-isocyanato-1,2,4,5-tetramethyl-?
The molecular weight of Benzene, 3-isocyanato-1,2,4,5-tetramethyl- is 175.10 g/mol.
Where can I buy Benzene, 3-isocyanato-1,2,4,5-tetramethyl-?
You can request a quote for Benzene, 3-isocyanato-1,2,4,5-tetramethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 3-isocyanato-1,2,4,5-tetramethyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 3-isocyanato-1,2,4,5-tetramethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.