Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
TL;DR: Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) (CAS 34775-68-3) is a chemical compound with molecular formula C38H41ClN2O13S and molecular weight 800.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((Z)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
Also Known As: Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2), BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(4-(8-CHLORO-10,11-DIHYDRODIBENZO(b,f)THIEPIN, (Z)-but-2-enedioic acid; 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate, RefChem:1079009
| Molecular Formula | C38H41ClN2O13S |
|---|---|
| Molecular Weight | 800.20 g/mol |
| LogP | 5.0124 |
| Topological Polar Surface Area | 209.67 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Exact Mass | 800.2018 |
| Heavy Atoms | 55 |
| Complexity | 1802.574 |
Chemical Identifiers
| CAS Number | 34775-68-3 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)C3C4=C(SC5=CC=CC=C5C3)C=CC(=C4)Cl.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O |
Product Overview
Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) (CAS 34775-68-3), with molecular formula C38H41ClN2O13S and molecular weight 800.20 g/mol. IUPAC: bis((Z)-but-2-enedioic acid);2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate.
Chemical Property Profile of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
Property Insights of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
The XLogP value of 5.0124 indicates that Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 209.67 Ų indicates high polarity, suggesting Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)?
The CAS number of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) is 34775-68-3.
What is the molecular formula of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)?
The molecular formula of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) is C38H41ClN2O13S.
What is the molecular weight of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)?
The molecular weight of Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) is 800.20 g/mol.
Where can I buy Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)?
You can request a quote for Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.