3,6-Dimethoxyphthalonitrile
TL;DR: 3,6-Dimethoxyphthalonitrile (CAS 40904-87-8) is a chemical compound with molecular formula C10H8N2O2 and molecular weight 188.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,6-dimethoxybenzene-1,2-dicarbonitrile
Also Known As: 3,6-dimethoxyphthalonitrile, 3,6-dimethoxybenzene-1,2-dicarbonitrile, 36-Dimethoxyphthalonitrile, 1,2-Benzenedicarbonitrile, 3,6-dimethoxy-, 1,4-Dimethoxy-2,3-dicyanobenzene
| Molecular Formula | C10H8N2O2 |
|---|---|
| Molecular Weight | 188.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 66.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 188.05858 |
| Heavy Atoms | 14 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 40904-87-8 |
|---|---|
| SMILES | COC1=C(C(=C(C=C1)OC)C#N)C#N |
| InChIKey | RBECBXIJJTWGFS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,6-Dimethoxyphthalonitrile (CAS 40904-87-8), with molecular formula C10H8N2O2 and molecular weight 188.06 g/mol. IUPAC: 3,6-dimethoxybenzene-1,2-dicarbonitrile.
Chemical Property Profile of 3,6-Dimethoxyphthalonitrile
Property Insights of 3,6-Dimethoxyphthalonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,6-Dimethoxyphthalonitrile. The TPSA of 66.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,6-Dimethoxyphthalonitrile. Following Lipinski's Rule of Five, 3,6-Dimethoxyphthalonitrile 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 3,6-Dimethoxyphthalonitrile?
The CAS number of 3,6-Dimethoxyphthalonitrile is 40904-87-8.
What is the molecular formula of 3,6-Dimethoxyphthalonitrile?
The molecular formula of 3,6-Dimethoxyphthalonitrile is C10H8N2O2.
What is the molecular weight of 3,6-Dimethoxyphthalonitrile?
The molecular weight of 3,6-Dimethoxyphthalonitrile is 188.06 g/mol.
Where can I buy 3,6-Dimethoxyphthalonitrile?
You can request a quote for 3,6-Dimethoxyphthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,6-Dimethoxyphthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,6-Dimethoxyphthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.