1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate
TL;DR: 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate (CAS 100310-91-6) is a chemical compound with molecular formula C22H33NO9S and molecular weight 487.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethyl]azanium
Also Known As: 1,3-BENZODIOXOLE, 2-(2-(2-(DIETHYLAMINO)ETHYLTHIO)ETHYL)-2-METHYL-, CITRATE, 2-(2-(2-(Diethylamino)ethylthio)ethyl)-2-methyl-1,3-benzodioxole citrate, 3-Ethyl-6-methyl-1-(1,4,4,6,6-pentamethylheptyl)pyridinium chloride, 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate,diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethyl]azanium, 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethyl]azanium
| Molecular Formula | C22H33NO9S |
|---|---|
| Molecular Weight | 487.19 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 487.1876 |
| Heavy Atoms | 33 |
| Complexity | 494.0 |
Chemical Identifiers
| CAS Number | 100310-91-6 |
|---|---|
| SMILES | CC[NH+](CC)CCSCCC1(OC2=CC=CC=C2O1)C.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O |
| InChIKey | HWXJIHXVEQIDST-UHFFFAOYSA-N |
Product Overview
1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate (CAS 100310-91-6), with molecular formula C22H33NO9S and molecular weight 487.19 g/mol. IUPAC: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethyl]azanium.
Chemical Property Profile of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate
Property Insights of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate
The XLogP value of -0.5 indicates that 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 183.0 Ų indicates high polarity, suggesting 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate has 4 hydrogen bond donor(s) and 10 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 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate?
The CAS number of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate is 100310-91-6.
What is the molecular formula of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate?
The molecular formula of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate is C22H33NO9S.
What is the molecular weight of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate?
The molecular weight of 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate is 487.19 g/mol.
Where can I buy 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate?
You can request a quote for 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.