(4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate
TL;DR: (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate (CAS 87575-98-2) is a chemical compound with molecular formula C20H27ClN2O7 and molecular weight 442.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-4-hydroxy-4-oxobut-2-enoate;2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chlorophenoxy)acetate
Also Known As: (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate, Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1), ACETIC ACID, (4-CHLOROPHENOXY)-, 2-(HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)ETHY, (Z)-4-hydroxy-4-oxobut-2-enoate; 2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chlorophenoxy)acetate, RefChem:1075615
| Molecular Formula | C20H27ClN2O7 |
|---|---|
| Molecular Weight | 442.15 g/mol |
| LogP | -1.1405 |
| Topological Polar Surface Area | 120.64 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 442.15067 |
| Heavy Atoms | 30 |
| Complexity | 693.61145 |
Chemical Identifiers
| CAS Number | 87575-98-2 |
|---|---|
| SMILES | CN1CCC[NH+](CC1)CCOC(=O)COC2=CC=C(C=C2)Cl.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
(4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate (CAS 87575-98-2), with molecular formula C20H27ClN2O7 and molecular weight 442.15 g/mol. IUPAC: (Z)-4-hydroxy-4-oxobut-2-enoate;2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chlorophenoxy)acetate.
Chemical Property Profile of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate
Property Insights of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate
The XLogP value of -1.1405 indicates that (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 120.64 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate. Following Lipinski's Rule of Five, (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate has 2 hydrogen bond donor(s) and 7 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 (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate?
The CAS number of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate is 87575-98-2.
What is the molecular formula of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate?
The molecular formula of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate is C20H27ClN2O7.
What is the molecular weight of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate?
The molecular weight of (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate is 442.15 g/mol.
Where can I buy (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate?
You can request a quote for (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate?
Yes, KEHONG BIO provides custom synthesis services for (4-Chlorophenoxy)acetic acid 2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)ethyl ester maleate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.