Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride
TL;DR: Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride (CAS 36996-41-5) is a chemical compound with molecular formula C27H36ClN3O8S and molecular weight 597.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(diethylamino)-3-(6,7-dimethoxy-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-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride, 1-(Diethylamino)-3-(6,7-dimethoxy-4-oxo-2-sulfanylquinazolin-3(4H)-yl)propan-2-yl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1), [1-(diethylamino)-3-(6,7-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate hydrochloride, RefChem:1054647
| Molecular Formula | C27H36ClN3O8S |
|---|---|
| Molecular Weight | 597.19 g/mol |
| LogP | 4.09129 |
| Topological Polar Surface Area | 113.48 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Exact Mass | 597.19116 |
| Heavy Atoms | 40 |
| Complexity | 1412.7665 |
Chemical Identifiers
| CAS Number | 36996-41-5 |
|---|---|
| SMILES | CCN(CC)CC(CN1C(=O)C2=CC(=C(C=C2NC1=S)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl |
Product Overview
Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride (CAS 36996-41-5), with molecular formula C27H36ClN3O8S and molecular weight 597.19 g/mol. IUPAC: [1-(diethylamino)-3-(6,7-dimethoxy-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-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride
Property Insights of Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride
The XLogP value of 4.09129 indicates that Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.48 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride. Following Lipinski's Rule of Five, Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride has 1 hydrogen bond donor(s) and 10 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-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride?
The CAS number of Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride is 36996-41-5.
What is the molecular formula of Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride?
The molecular formula of Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride is C27H36ClN3O8S.
What is the molecular weight of Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride?
The molecular weight of Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride is 597.19 g/mol.
Where can I buy Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride?
You can request a quote for Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)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-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-((1,4-dihydro-6,7-dimethoxy-4-oxo-2-thioxo-3(2H)-quinazolinyl)methyl)ethyl ester, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.