RefChem:220075
TL;DR: RefChem:220075 (CAS 100447-55-0) is a chemical compound with molecular formula C29H37NO12 and molecular weight 591.23157 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium
Also Known As: 1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, citrate, (E)-, 1,4-BENZODIOXAN-2-CARBOXYLIC ACID, 3-PHENYL-, 2-(2-(DIETHYLAMINO)ETHOXY)ETHYL ES, 1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-3-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, trans-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (9CI), 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxo-butanoate; diethyl-[2-[2-[(8S,9R)-8-phenyl7,10-dioxabicyclo[4.4.0]deca-1,3,5-triene-9-carbonyl]oxyethoxy]ethyl]azanium, 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium
Technical Specifications
| Molecular Formula | C29H37NO12 |
| Molecular Weight | 591.23157 g/mol |
| XLogP | -0.67 |
| Topological Polar Surface Area (TPSA) | 193.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Exact Mass | 591.23157 Da |
| Heavy Atoms | 42 |
| Complexity | 702.0 |
| SMILES | CC[NH+](CC)CCOCCOC(=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 | YNNGGPDVBSEGQX-UMIAIAFLSA-N |
Chemical Property Profile of RefChem:220075
Property Insights of RefChem:220075
The XLogP value of -0.67 indicates that RefChem:220075 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 193.0 Ų indicates high polarity, suggesting RefChem:220075 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:220075 has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:220075?
The CAS number of RefChem:220075 is 100447-55-0.
What is the molecular formula of RefChem:220075?
The molecular formula of RefChem:220075 is C29H37NO12.
What is the molecular weight of RefChem:220075?
The molecular weight of RefChem:220075 is 591.23157 g/mol.
Where can I buy RefChem:220075?
You can request a quote for RefChem:220075 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:220075?
Yes, CoreyChem provides custom synthesis services for RefChem:220075 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.