4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-
TL;DR: 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- (CAS 86616-87-7) is a chemical compound with molecular formula C20H23Cl2NO4 and molecular weight 411.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(dimethylamino)ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate;hydrochloride
Also Known As: 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-, 2-(Dimethylamino)ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-2H,4H-1,3-benzodioxine-2-carboxylate--hydrogen chloride (1/1), 2-dimethylaminoethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate hydrochloride, RefChem:297003
| Molecular Formula | C20H23Cl2NO4 |
|---|---|
| Molecular Weight | 411.10 g/mol |
| LogP | 3.8652 |
| Topological Polar Surface Area | 48.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 411.1004 |
| Heavy Atoms | 27 |
| Complexity | 784.8061 |
Chemical Identifiers
| CAS Number | 86616-87-7 |
|---|---|
| SMILES | C[C@@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OCCN(C)C)C3=CC=CC=C3.Cl |
Product Overview
4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- (CAS 86616-87-7), with molecular formula C20H23Cl2NO4 and molecular weight 411.10 g/mol. IUPAC: 2-(dimethylamino)ethyl (2S,4S)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate;hydrochloride.
Chemical Property Profile of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-
Property Insights of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-
The XLogP value of 3.8652 indicates that 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 48.0 Ų, 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- has 0 hydrogen bond donor(s) and 5 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 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-?
The CAS number of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- is 86616-87-7.
What is the molecular formula of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-?
The molecular formula of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- is C20H23Cl2NO4.
What is the molecular weight of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-?
The molecular weight of 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- is 411.10 g/mol.
Where can I buy 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-?
You can request a quote for 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans-?
Yes, KEHONG BIO provides custom synthesis services for 4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride, trans- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.