(4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate
TL;DR: (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate (CAS 87576-00-9) is a chemical compound with molecular formula C21H29ClN2O7 and molecular weight 456.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-but-2-enedioate;3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propyl 2-(4-chlorophenoxy)acetate
Also Known As: (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate, Acetic acid, (4-chlorophenoxy)-, 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester, (Z)-2-butenedioate (1:1), ACETIC ACID, (4-CHLOROPHENOXY)-, 3-(HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)PROP, (Z)-but-2-enedioate; 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propyl 2-(4-chlorophenoxy)acetate, RefChem:1075616
| Molecular Formula | C21H29ClN2O7 |
|---|---|
| Molecular Weight | 456.17 g/mol |
| LogP | -3.5022 |
| Topological Polar Surface Area | 124.67 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 456.16632 |
| Heavy Atoms | 31 |
| Complexity | 708.94336 |
Chemical Identifiers
| CAS Number | 87576-00-9 |
|---|---|
| SMILES | C[NH+]1CCC[NH+](CC1)CCCOC(=O)COC2=CC=C(C=C2)Cl.C(=C\C(=O)[O-])\C(=O)[O-] |
Product Overview
(4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate (CAS 87576-00-9), with molecular formula C21H29ClN2O7 and molecular weight 456.17 g/mol. IUPAC: (Z)-but-2-enedioate;3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propyl 2-(4-chlorophenoxy)acetate.
Chemical Property Profile of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate
Property Insights of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate
The XLogP value of -3.5022 indicates that (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 124.67 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate. Following Lipinski's Rule of Five, (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl 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 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate?
The CAS number of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate is 87576-00-9.
What is the molecular formula of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate?
The molecular formula of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate is C21H29ClN2O7.
What is the molecular weight of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate?
The molecular weight of (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate is 456.17 g/mol.
Where can I buy (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate?
You can request a quote for (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl 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 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate?
Yes, KEHONG BIO provides custom synthesis services for (4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.