Methyl-4-isopropylallophanimidat
TL;DR: Methyl-4-isopropylallophanimidat (CAS 5352-99-8) is a chemical compound with molecular formula C23H30Cl3FN2O3 and molecular weight 506.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;dihydrochloride
Also Known As: Methyl-4-isopropylallophanimidat, N1-(3-(4'-Fluorobenzoyl)propyl)-N2-(3-(2'-chlorophenoxy)-2-hydroxypropyl)piperazine 2HCl, 1-Butanone, 4-(4-(3-(2-chlorophenoxy)-2-hydroxypropyl)-1-piperazinyl)-1-(4-fluorophenyl)-, dihydrochloride, 4-(4-(3-(2-Chlorophenoxy)-2-hydroxypropyl)-1-piperazinyl)-1-(4-fluorophenyl)-1-butanone 2HCl, 4-{4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl}-1-(4-fluorophenyl)butan-1-one dihydrochloride
| Molecular Formula | C23H30Cl3FN2O3 |
|---|---|
| Molecular Weight | 506.13 g/mol |
| LogP | 4.3431 |
| Topological Polar Surface Area | 53.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 506.1306 |
| Heavy Atoms | 32 |
| Complexity | 511.0 |
Chemical Identifiers
| CAS Number | 5352-99-8 |
|---|---|
| SMILES | C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CC(COC3=CC=CC=C3Cl)O.Cl.Cl |
| InChIKey | HYQLUVBETRFFMB-UHFFFAOYSA-N |
Product Overview
Methyl-4-isopropylallophanimidat (CAS 5352-99-8), with molecular formula C23H30Cl3FN2O3 and molecular weight 506.13 g/mol. IUPAC: 4-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;dihydrochloride.
Chemical Property Profile of Methyl-4-isopropylallophanimidat
Property Insights of Methyl-4-isopropylallophanimidat
The XLogP value of 4.3431 indicates that Methyl-4-isopropylallophanimidat is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.0 Ų, Methyl-4-isopropylallophanimidat exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl-4-isopropylallophanimidat has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl-4-isopropylallophanimidat?
The CAS number of Methyl-4-isopropylallophanimidat is 5352-99-8.
What is the molecular formula of Methyl-4-isopropylallophanimidat?
The molecular formula of Methyl-4-isopropylallophanimidat is C23H30Cl3FN2O3.
What is the molecular weight of Methyl-4-isopropylallophanimidat?
The molecular weight of Methyl-4-isopropylallophanimidat is 506.13 g/mol.
Where can I buy Methyl-4-isopropylallophanimidat?
You can request a quote for Methyl-4-isopropylallophanimidat directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl-4-isopropylallophanimidat?
Yes, KEHONG BIO provides custom synthesis services for Methyl-4-isopropylallophanimidat and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.