Brl 53117
TL;DR: Brl 53117 (CAS 157000-71-0) is a chemical compound with molecular formula C20H28Cl2N2O2 and molecular weight 398.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,4-dimethylpiperidin-1-yl]ethanone
Also Known As: Brl 53117, SB 215519, SB 215520, 1-((3,4-Dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)-4,4-dimethylpiperidine, 2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,4-dimethylpiperidin-1-yl]ethanone
| Molecular Formula | C20H28Cl2N2O2 |
|---|---|
| Molecular Weight | 398.15 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 43.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 398.15277 |
| Heavy Atoms | 26 |
| Complexity | 502.0 |
Chemical Identifiers
| CAS Number | 157000-71-0 |
|---|---|
| SMILES | CC1(CCN(C(C1)CN2CCC(C2)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl)C |
| InChIKey | DYKJMRFQHDXDHH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Brl 53117 (CAS 157000-71-0), with molecular formula C20H28Cl2N2O2 and molecular weight 398.15 g/mol. IUPAC: 2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,4-dimethylpiperidin-1-yl]ethanone.
Chemical Property Profile of Brl 53117
Property Insights of Brl 53117
The XLogP value of 3.9 indicates that Brl 53117 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.8 Ų, Brl 53117 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Brl 53117 has 1 hydrogen bond donor(s) and 3 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 Brl 53117?
The CAS number of Brl 53117 is 157000-71-0.
What is the molecular formula of Brl 53117?
The molecular formula of Brl 53117 is C20H28Cl2N2O2.
What is the molecular weight of Brl 53117?
The molecular weight of Brl 53117 is 398.15 g/mol.
Where can I buy Brl 53117?
You can request a quote for Brl 53117 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brl 53117?
Yes, KEHONG BIO provides custom synthesis services for Brl 53117 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.