Bordiethylisobutyl
TL;DR: Bordiethylisobutyl (CAS 53251-80-2) is a chemical compound with molecular formula C19H27NO4 and molecular weight 333.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[2-hydroxy-3-(prop-2-ynylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
Also Known As: Bordiethylisobutyl, Ethyl 3-(2-hydroxy-3-(2-propynylamino)propoxy)-p-cymene-2-carboxylate, p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(2-propynylamino)propoxy)-, ethyl ester, Ethyl 2-{2-hydroxy-3-[(prop-2-yn-1-yl)amino]propoxy}-6-methyl-3-(propan-2-yl)benzoate, 2-(2-Hydroxy-3-prop-2-ynylamino-propoxy)-3-isopropyl-6-methyl-benzoic acid ethyl ester
| Molecular Formula | C19H27NO4 |
|---|---|
| Molecular Weight | 333.19 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 67.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Exact Mass | 333.194 |
| Heavy Atoms | 24 |
| Complexity | 428.0 |
Chemical Identifiers
| CAS Number | 53251-80-2 |
|---|---|
| SMILES | CCOC(=O)C1=C(C=CC(=C1OCC(CNCC#C)O)C(C)C)C |
| InChIKey | HFPQJHKCHYRJOJ-UHFFFAOYSA-N |
Product Overview
Bordiethylisobutyl (CAS 53251-80-2), with molecular formula C19H27NO4 and molecular weight 333.19 g/mol. IUPAC: ethyl 2-[2-hydroxy-3-(prop-2-ynylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate.
Chemical Property Profile of Bordiethylisobutyl
Property Insights of Bordiethylisobutyl
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bordiethylisobutyl. The TPSA of 67.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Bordiethylisobutyl. Following Lipinski's Rule of Five, Bordiethylisobutyl has 2 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 Bordiethylisobutyl?
The CAS number of Bordiethylisobutyl is 53251-80-2.
What is the molecular formula of Bordiethylisobutyl?
The molecular formula of Bordiethylisobutyl is C19H27NO4.
What is the molecular weight of Bordiethylisobutyl?
The molecular weight of Bordiethylisobutyl is 333.19 g/mol.
Where can I buy Bordiethylisobutyl?
You can request a quote for Bordiethylisobutyl directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bordiethylisobutyl?
Yes, KEHONG BIO provides custom synthesis services for Bordiethylisobutyl and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.