3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile
TL;DR: 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile (CAS 85433-63-2) is a chemical compound with molecular formula C12H12N2 and molecular weight 184.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3a,6a-dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile
Also Known As: 3a,6a-dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile, 3a,6a-dimethyl-1,3a,6,6a-tetrahydropentalene-2,5-dicarbonitrile, Bicyclo[3.3.0]octa-2,7-diene-3,7-dicarbonitrile, 1,5-dimethyl-, 3a,6a-Dimethyl-1,3a,6,6a-tetrahydro-2,5-pentalenedicarbonitrile #, Bicyclo[3.3.0]octa-2,7-diene-3,7-dicarbonitrile,1,5-dimethyl
| Molecular Formula | C12H12N2 |
|---|---|
| Molecular Weight | 184.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 184.10005 |
| Heavy Atoms | 14 |
| Complexity | 411.0 |
Chemical Identifiers
| CAS Number | 85433-63-2 |
|---|---|
| SMILES | CC12CC(=CC1(C=C(C2)C#N)C)C#N |
| InChIKey | SXDRWVHACOTTFD-UHFFFAOYSA-N |
Product Overview
3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile (CAS 85433-63-2), with molecular formula C12H12N2 and molecular weight 184.10 g/mol. IUPAC: 3a,6a-dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile.
Chemical Property Profile of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile
Property Insights of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile. With a topological polar surface area (TPSA) of 47.6 Ų, 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile 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 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile?
The CAS number of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile is 85433-63-2.
What is the molecular formula of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile?
The molecular formula of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile is C12H12N2.
What is the molecular weight of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile?
The molecular weight of 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile is 184.10 g/mol.
Where can I buy 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile?
You can request a quote for 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3a,6a-Dimethyl-1,6-dihydropentalene-2,5-dicarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.