2,4-Dimethoxyphenyl isocyanate
TL;DR: 2,4-Dimethoxyphenyl isocyanate (CAS 84414-40-4) is a chemical compound with molecular formula C9H9NO3 and molecular weight 179.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-2,4-dimethoxybenzene
Also Known As: 2,4-Dimethoxyphenyl isocyanate, 1-Isocyanato-2,4-dimethoxybenzene, null, 23-Hydroxybetulin, 2,4-DIMETHOXYPHENylisoCYANATE
| Molecular Formula | C9H9NO3 |
|---|---|
| Molecular Weight | 179.06 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 47.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 179.05824 |
| Heavy Atoms | 13 |
| Complexity | 201.0 |
Chemical Identifiers
| CAS Number | 84414-40-4 |
|---|---|
| SMILES | COC1=CC(=C(C=C1)N=C=O)OC |
| InChIKey | WRAZHLRMDRTLOZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4-Dimethoxyphenyl isocyanate (CAS 84414-40-4), with molecular formula C9H9NO3 and molecular weight 179.06 g/mol. IUPAC: 1-isocyanato-2,4-dimethoxybenzene.
Chemical Property Profile of 2,4-Dimethoxyphenyl isocyanate
Property Insights of 2,4-Dimethoxyphenyl isocyanate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,4-Dimethoxyphenyl isocyanate. With a topological polar surface area (TPSA) of 47.9 Ų, 2,4-Dimethoxyphenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,4-Dimethoxyphenyl isocyanate has 0 hydrogen bond donor(s) and 4 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 2,4-Dimethoxyphenyl isocyanate?
The CAS number of 2,4-Dimethoxyphenyl isocyanate is 84414-40-4.
What is the molecular formula of 2,4-Dimethoxyphenyl isocyanate?
The molecular formula of 2,4-Dimethoxyphenyl isocyanate is C9H9NO3.
What is the molecular weight of 2,4-Dimethoxyphenyl isocyanate?
The molecular weight of 2,4-Dimethoxyphenyl isocyanate is 179.06 g/mol.
Where can I buy 2,4-Dimethoxyphenyl isocyanate?
You can request a quote for 2,4-Dimethoxyphenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4-Dimethoxyphenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,4-Dimethoxyphenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.