2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one
TL;DR: 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one (CAS 405096-63-1) is a chemical compound with molecular formula C13H14ClN5O and molecular weight 291.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(6-chloropurin-9-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
Also Known As: 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one, 2-[(6-chloropurin-9-yl)methyl]quinuclidin-3-one, 2-[(6-chloropurin-9-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one, 1-Azabicyclo[2.2.2]octan-3-one, 2-[(6-chloro-9H-purin-9-yl)methyl]-, 2-[(6-Chloro-9H-purin-9-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one
| Molecular Formula | C13H14ClN5O |
|---|---|
| Molecular Weight | 291.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 63.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 291.08868 |
| Heavy Atoms | 20 |
| Complexity | 400.0 |
Chemical Identifiers
| CAS Number | 405096-63-1 |
|---|---|
| SMILES | C1CN2CCC1C(=O)C2CN3C=NC4=C3N=CN=C4Cl |
| InChIKey | MDEKEXQQRQWYFV-UHFFFAOYSA-N |
Product Overview
2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one (CAS 405096-63-1), with molecular formula C13H14ClN5O and molecular weight 291.09 g/mol. IUPAC: 2-[(6-chloropurin-9-yl)methyl]-1-azabicyclo[2.2.2]octan-3-one.
Chemical Property Profile of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one
Property Insights of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one. The TPSA of 63.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one. Following Lipinski's Rule of Five, 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one has 0 hydrogen bond donor(s) and 5 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-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one?
The CAS number of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one is 405096-63-1.
What is the molecular formula of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one?
The molecular formula of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one is C13H14ClN5O.
What is the molecular weight of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one?
The molecular weight of 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one is 291.09 g/mol.
Where can I buy 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one?
You can request a quote for 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one?
Yes, KEHONG BIO provides custom synthesis services for 2-((6-Chloro-9H-purin-9-yl)methyl)quinuclidin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.