Adekalant
TL;DR: Adekalant (CAS 227940-00-3) is a chemical compound with molecular formula C22H31N3O4 and molecular weight 401.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
Also Known As: Adekalant, Adekalant [INN]
| Molecular Formula | C22H31N3O4 |
|---|---|
| Molecular Weight | 401.23 g/mol |
| LogP | 2.48678 |
| Topological Polar Surface Area | 86.03 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 401.23145 |
| Heavy Atoms | 29 |
| Complexity | 723.90967 |
Chemical Identifiers
| CAS Number | 227940-00-3 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CC2CC(C1)CN(C2)C[C@@H](COC3=CC=C(C=C3)C#N)O |
Product Overview
Adekalant (CAS 227940-00-3), with molecular formula C22H31N3O4 and molecular weight 401.23 g/mol. IUPAC: tert-butyl 7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
Chemical Property Profile of Adekalant
Property Insights of Adekalant
The XLogP value of 2.48678 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Adekalant. The TPSA of 86.03 Ų falls within the moderate polarity range, balancing permeability and solubility for Adekalant. Following Lipinski's Rule of Five, Adekalant has 1 hydrogen bond donor(s) and 6 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 Adekalant?
The CAS number of Adekalant is 227940-00-3.
What is the molecular formula of Adekalant?
The molecular formula of Adekalant is C22H31N3O4.
What is the molecular weight of Adekalant?
The molecular weight of Adekalant is 401.23 g/mol.
Where can I buy Adekalant?
You can request a quote for Adekalant directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Adekalant?
Yes, KEHONG BIO provides custom synthesis services for Adekalant and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.