4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid
TL;DR: 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid (CAS 71872-78-1) is a chemical compound with molecular formula C12H21NO3 and molecular weight 227.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
Also Known As: EINECS 230-233-5, AI3-32630, 4-[(2-ethylhexyl)amino]-4-oxo-2-butenoic acid, 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid, 4-[(2-ethylhexyl)amino]-4-oxobut-2-enoic acid
| Molecular Formula | C12H21NO3 |
|---|---|
| Molecular Weight | 227.15 g/mol |
| LogP | 1.9598 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 227.15215 |
| Heavy Atoms | 16 |
| Complexity | 248.64842 |
Chemical Identifiers
| CAS Number | 71872-78-1 |
|---|---|
| SMILES | CCCCC(CC)CNC(=O)/C=C/C(=O)O |
Product Overview
4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid (CAS 71872-78-1), with molecular formula C12H21NO3 and molecular weight 227.15 g/mol. IUPAC: (E)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid.
Chemical Property Profile of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid
Property Insights of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid
The XLogP value of 1.9598 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid. Following Lipinski's Rule of Five, 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid has 2 hydrogen bond donor(s) and 2 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 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid?
The CAS number of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid is 71872-78-1.
What is the molecular formula of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid?
The molecular formula of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid is C12H21NO3.
What is the molecular weight of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid?
The molecular weight of 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid is 227.15 g/mol.
Where can I buy 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid?
You can request a quote for 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.