PD 89454
TL;DR: PD 89454 (CAS 71998-53-3) is a chemical compound with molecular formula C19H26N2O3S and molecular weight 362.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-5,6-dimethoxy-1,2-benzothiazol-3-one
Also Known As: 2-(2-(3-Azabicyclo(3.2.2)non-3-yl)ethyl)-5,6-dimethoxy-1,2-benzisothiazol-3(2H)-one, 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-5,6-dimethoxy-1,2-benzothiazol-3-one, 1,2-Benzisothiazol-3(2H)-one, 2-(2-(3-azabicyclo(3.2.2)non-3-yl)ethyl)-5,6-dimethoxy-, 2-[2-(3-Azabicyclo[3.2.2]nonan-3-yl)ethyl]-5,6-dimethoxy-1,2-benzothiazol-3(2H)-one, RefChem:170548
| Molecular Formula | C19H26N2O3S |
|---|---|
| Molecular Weight | 362.17 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 67.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 362.1664 |
| Heavy Atoms | 25 |
| Complexity | 469.0 |
Chemical Identifiers
| CAS Number | 71998-53-3 |
|---|---|
| SMILES | COC1=C(C=C2C(=C1)C(=O)N(S2)CCN3CC4CCC(C3)CC4)OC |
| InChIKey | ZRJIHFGIUAHKOD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
PD 89454 (CAS 71998-53-3), with molecular formula C19H26N2O3S and molecular weight 362.17 g/mol. IUPAC: 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-5,6-dimethoxy-1,2-benzothiazol-3-one.
Chemical Property Profile of PD 89454
Property Insights of PD 89454
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for PD 89454. The TPSA of 67.3 Ų falls within the moderate polarity range, balancing permeability and solubility for PD 89454. Following Lipinski's Rule of Five, PD 89454 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 PD 89454?
The CAS number of PD 89454 is 71998-53-3.
What is the molecular formula of PD 89454?
The molecular formula of PD 89454 is C19H26N2O3S.
What is the molecular weight of PD 89454?
The molecular weight of PD 89454 is 362.17 g/mol.
Where can I buy PD 89454?
You can request a quote for PD 89454 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for PD 89454?
Yes, KEHONG BIO provides custom synthesis services for PD 89454 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.