1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate
TL;DR: 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate (CAS 50836-12-9) is a chemical compound with molecular formula C22H31NO11 and molecular weight 485.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(diethylamino)ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
Also Known As: 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate, 2-Diethylaminoethyl 2-methyl-1,3-benzodioxole-2-acetate citrate, 2-Methyl-1,3-benzodioxole-2-acetic acid 2-diethylaminoethyl ester, 2-Morpholinoethyl 2-phenyl-1,3-benzodioxole-2-acetate maleate, 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-(diethylamino)ethyl ester
| Molecular Formula | C22H31NO11 |
|---|---|
| Molecular Weight | 485.19 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 180.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 485.1897 |
| Heavy Atoms | 34 |
| Complexity | 557.0 |
Chemical Identifiers
| CAS Number | 50836-12-9 |
|---|---|
| SMILES | CCN(CC)CCOC(=O)CC1(OC2=CC=CC=C2O1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| InChIKey | XGYJPDGPSTWMTO-UHFFFAOYSA-N |
Product Overview
1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate (CAS 50836-12-9), with molecular formula C22H31NO11 and molecular weight 485.19 g/mol. IUPAC: 2-(diethylamino)ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.
Chemical Property Profile of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate
Property Insights of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate. The TPSA of 180.0 Ų indicates high polarity, suggesting 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate 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 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate?
The CAS number of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate is 50836-12-9.
What is the molecular formula of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate?
The molecular formula of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate is C22H31NO11.
What is the molecular weight of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate?
The molecular weight of 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate is 485.19 g/mol.
Where can I buy 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate?
You can request a quote for 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, 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-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodioxole-2-acetic acid, 2-methyl-, 2-diethylaminoethyl ester, citrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.