IFLab1_004954
TL;DR: IFLab1_004954 (CAS 1005086-15-6) is a chemical compound with molecular formula C21H22ClN3O3 and molecular weight 399.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Also Known As: IFLab1_004954, 2-(4-chlorophenyl)-3-(4-(dimethylamino)phenyl)-5-ethyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione, F1248-0037, 2-(4-chlorophenyl)-3-(4-dimethylaminophenyl)-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione, 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
| Molecular Formula | C21H22ClN3O3 |
|---|---|
| Molecular Weight | 399.13 g/mol |
| LogP | 3.2724 |
| Topological Polar Surface Area | 53.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 399.13498 |
| Heavy Atoms | 28 |
| Complexity | 898.11676 |
Chemical Identifiers
| CAS Number | 1005086-15-6 |
|---|---|
| SMILES | CCN1C(=O)C2C(N(OC2C1=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N(C)C |
Product Overview
IFLab1_004954 (CAS 1005086-15-6), with molecular formula C21H22ClN3O3 and molecular weight 399.13 g/mol. IUPAC: 2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-ethyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
Chemical Property Profile of IFLab1_004954
Property Insights of IFLab1_004954
The XLogP value of 3.2724 indicates that IFLab1_004954 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.09 Ų, IFLab1_004954 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, IFLab1_004954 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 IFLab1_004954?
The CAS number of IFLab1_004954 is 1005086-15-6.
What is the molecular formula of IFLab1_004954?
The molecular formula of IFLab1_004954 is C21H22ClN3O3.
What is the molecular weight of IFLab1_004954?
The molecular weight of IFLab1_004954 is 399.13 g/mol.
Where can I buy IFLab1_004954?
You can request a quote for IFLab1_004954 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_004954?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_004954 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.