RefChem:1053169
TL;DR: RefChem:1053169 (CAS 80428-15-5) is a chemical compound with molecular formula C27H33NO11 and molecular weight 547.21 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-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium
Also Known As: 1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(diethylamino)ethyl ester, citrate, (E)-, trans-3-Phenyl-1,4-benzodioxan-2-carboxylic acid 2-(diethylamino)ethyl ester citrate, trans-2-(Diethylamino)ethyl 2,3-dihydro-3-phenyl-1,4-benzodioxin-2-carboxylate citrate, 1,4-BENZODIOXAN-2-CARBOXYLIC ACID, 3-PHENYL-, 2-(DIETHYLAMINO)ETHYL ESTER, CITRA, 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium
| Molecular Formula | C27H33NO11 |
|---|---|
| Molecular Weight | 547.21 g/mol |
| LogP | -0.69 |
| Topological Polar Surface Area | 184.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Exact Mass | 547.2054 |
| Heavy Atoms | 39 |
| Complexity | 658.0 |
Chemical Identifiers
| CAS Number | 80428-15-5 |
|---|---|
| SMILES | CC[NH+](CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O |
| InChIKey | WKVNPSWPCGOITH-CMXBXVFLSA-N |
Product Overview
RefChem:1053169 (CAS 80428-15-5), with molecular formula C27H33NO11 and molecular weight 547.21 g/mol. IUPAC: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium.
Chemical Property Profile of RefChem:1053169
Property Insights of RefChem:1053169
The XLogP value of -0.69 indicates that RefChem:1053169 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 184.0 Ų indicates high polarity, suggesting RefChem:1053169 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1053169 has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1053169?
The CAS number of RefChem:1053169 is 80428-15-5.
What is the molecular formula of RefChem:1053169?
The molecular formula of RefChem:1053169 is C27H33NO11.
What is the molecular weight of RefChem:1053169?
The molecular weight of RefChem:1053169 is 547.21 g/mol.
Where can I buy RefChem:1053169?
You can request a quote for RefChem:1053169 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1053169?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1053169 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.