Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)
TL;DR: Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) (CAS 87589-86-4) is a chemical compound with molecular formula C22H31ClN2O7 and molecular weight 470.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-but-2-enedioate;2-(4-propan-2-yl-1,4-diazepane-1,4-diium-1-yl)ethyl 2-(4-chlorophenoxy)acetate
Also Known As: Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1), ACETIC ACID, (4-CHLOROPHENOXY)-, 2-(HEXAHYDRO-4-(1-METHYLETHYL)-1H-1,4-DIAZEPIN-, (Z)-but-2-enedioate; 2-(4-propan-2-yl-1,4-diazepane-1,4-diium-1-yl)ethyl 2-(4-chlorophenoxy)acetate, RefChem:1075614
| Molecular Formula | C22H31ClN2O7 |
|---|---|
| Molecular Weight | 470.18 g/mol |
| LogP | -3.1137 |
| Topological Polar Surface Area | 124.67 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 470.18198 |
| Heavy Atoms | 32 |
| Complexity | 737.1512 |
Chemical Identifiers
| CAS Number | 87589-86-4 |
|---|---|
| SMILES | CC(C)[NH+]1CCC[NH+](CC1)CCOC(=O)COC2=CC=C(C=C2)Cl.C(=C\C(=O)[O-])\C(=O)[O-] |
Product Overview
Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) (CAS 87589-86-4), with molecular formula C22H31ClN2O7 and molecular weight 470.18 g/mol. IUPAC: (Z)-but-2-enedioate;2-(4-propan-2-yl-1,4-diazepane-1,4-diium-1-yl)ethyl 2-(4-chlorophenoxy)acetate.
Chemical Property Profile of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)
Property Insights of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)
The XLogP value of -3.1137 indicates that Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) 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 Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1). Following Lipinski's Rule of Five, Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) 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 Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)?
The CAS number of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) is 87589-86-4.
What is the molecular formula of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)?
The molecular formula of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) is C22H31ClN2O7.
What is the molecular weight of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)?
The molecular weight of Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) is 470.18 g/mol.
Where can I buy Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)?
You can request a quote for Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, (4-chlorophenoxy)-, 2-(hexahydro-4-(1-methylethyl)-1H-1,4-diazepin-1-yl)ethyl ester, (Z)-2-butenedioate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.