IFLab1_005581
TL;DR: IFLab1_005581 (CAS 577985-41-2) is a chemical compound with molecular formula C21H28N2O3 and molecular weight 356.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-benzylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
Also Known As: IFLab1_005581, IDI1_010984, 1-[(4-benzyl-1-piperazinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one, (1S,4S)-1-(4-benzylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one, 4-(4-benzylpiperazine-1-carbonyl)-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
| Molecular Formula | C21H28N2O3 |
|---|---|
| Molecular Weight | 356.21 g/mol |
| LogP | 2.4527 |
| Topological Polar Surface Area | 49.85 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 356.21 |
| Heavy Atoms | 26 |
| Complexity | 724.03156 |
Chemical Identifiers
| CAS Number | 577985-41-2 |
|---|---|
| SMILES | CC1(C2(CCC1(OC2=O)C(=O)N3CCN(CC3)CC4=CC=CC=C4)C)C |
Product Overview
IFLab1_005581 (CAS 577985-41-2), with molecular formula C21H28N2O3 and molecular weight 356.21 g/mol. IUPAC: 1-(4-benzylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
Chemical Property Profile of IFLab1_005581
Property Insights of IFLab1_005581
The XLogP value of 2.4527 suggests moderate lipophilicity, balancing water solubility and membrane permeability for IFLab1_005581. With a topological polar surface area (TPSA) of 49.85 Ų, IFLab1_005581 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, IFLab1_005581 has 0 hydrogen bond donor(s) and 4 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 IFLab1_005581?
The CAS number of IFLab1_005581 is 577985-41-2.
What is the molecular formula of IFLab1_005581?
The molecular formula of IFLab1_005581 is C21H28N2O3.
What is the molecular weight of IFLab1_005581?
The molecular weight of IFLab1_005581 is 356.21 g/mol.
Where can I buy IFLab1_005581?
You can request a quote for IFLab1_005581 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_005581?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_005581 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.