(3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile
TL;DR: (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile (CAS 84451-91-2) 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.
(3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile
Also Known As: (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile, 1,4-Pentalenedicarbonitrile, 3,3a,6,6a-tetrahydro-3a,6a-dimethyl-, cis-, 1,4-Pentalenedicarbonitrile,3,3a,6,6a-tetrahydro-3a,6a-dimethyl-,cis, (3aS,6aS)-3a,6a-Dimethyl-3,3a,6,6a-tetrahydropentalene-1,4-dicarbonitrile
| Molecular Formula | C12H12N2 |
|---|---|
| Molecular Weight | 184.10 g/mol |
| LogP | 2.70636 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 184.10005 |
| Heavy Atoms | 14 |
| Complexity | 388.21854 |
Chemical Identifiers
| CAS Number | 84451-91-2 |
|---|---|
| SMILES | C[C@]12CC=C([C@]1(CC=C2C#N)C)C#N |
Product Overview
(3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile (CAS 84451-91-2), with molecular formula C12H12N2 and molecular weight 184.10 g/mol. IUPAC: (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile.
Chemical Property Profile of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile
Property Insights of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile
The XLogP value of 2.70636 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile. With a topological polar surface area (TPSA) of 47.58 Ų, (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-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 (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile?
The CAS number of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile is 84451-91-2.
What is the molecular formula of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile?
The molecular formula of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile is C12H12N2.
What is the molecular weight of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile?
The molecular weight of (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile is 184.10 g/mol.
Where can I buy (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile?
You can request a quote for (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (3aS,6aS)-3a,6a-dimethyl-3,6-dihydropentalene-1,4-dicarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.