2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole
TL;DR: 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole (CAS 498575-41-0) is a chemical compound with molecular formula C13H21N and molecular weight 191.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
Also Known As: 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole, 4,7-Methano-1H-isoindole, 2-butyl-2,3,3a,4,7,7a-hexahydro- (9CI)
| Molecular Formula | C13H21N |
|---|---|
| Molecular Weight | 191.17 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 3.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 191.1674 |
| Heavy Atoms | 14 |
| Complexity | 226.0 |
Chemical Identifiers
| CAS Number | 498575-41-0 |
|---|---|
| SMILES | CCCCN1CC2C3CC(C2C1)C=C3 |
| InChIKey | PQIMOMBLIVOHTI-UHFFFAOYSA-N |
Product Overview
2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole (CAS 498575-41-0), with molecular formula C13H21N and molecular weight 191.17 g/mol. IUPAC: 4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene.
Chemical Property Profile of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole
Property Insights of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole. With a topological polar surface area (TPSA) of 3.2 Ų, 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole has 0 hydrogen bond donor(s) and 1 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-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole?
The CAS number of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole is 498575-41-0.
What is the molecular formula of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole?
The molecular formula of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole is C13H21N.
What is the molecular weight of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole?
The molecular weight of 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole is 191.17 g/mol.
Where can I buy 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole?
You can request a quote for 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole?
Yes, KEHONG BIO provides custom synthesis services for 2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.