Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride
TL;DR: Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride (CAS 36996-49-3) is a chemical compound with molecular formula C37H47ClN4O11S and molecular weight 790.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate;hydrochloride
Also Known As: Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride, [1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate hydrochloride, 1-{4-[(3,4-Dimethoxyphenyl)methyl]piperazin-1-yl}-3-(6,7,8-trimethoxy-4-oxo-2-sulfanylquinazolin-3(4H)-yl)propan-2-yl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1), RefChem:326999
| Molecular Formula | C37H47ClN4O11S |
|---|---|
| Molecular Weight | 790.27 g/mol |
| LogP | 4.59309 |
| Topological Polar Surface Area | 144.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 16 |
| Exact Mass | 790.2651 |
| Heavy Atoms | 54 |
| Complexity | 2024.4806 |
Chemical Identifiers
| CAS Number | 36996-49-3 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CN2CCN(CC2)CC(CN3C(=O)C4=CC(=C(C(=C4NC3=S)OC)OC)OC)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)OC.Cl |
Product Overview
Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride (CAS 36996-49-3), with molecular formula C37H47ClN4O11S and molecular weight 790.27 g/mol. IUPAC: [1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate;hydrochloride.
Chemical Property Profile of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride
Property Insights of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride
The XLogP value of 4.59309 indicates that Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.41 Ų indicates high polarity, suggesting Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride has 1 hydrogen bond donor(s) and 14 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-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride?
The CAS number of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride is 36996-49-3.
What is the molecular formula of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride?
The molecular formula of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride is C37H47ClN4O11S.
What is the molecular weight of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride?
The molecular weight of Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride is 790.27 g/mol.
Where can I buy Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride?
You can request a quote for Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride 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-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,4,5-trimethoxy-, 2-(1,4-dihydro-6,7,8-trimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)-1-((4-((3,4-dimethoxyphenyl)methyl)-1-piperazinyl)methyl)ethyl ester, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.