4-(2-乙基己氨基)-4-氧-2-丁烯酸
TL;DR: 4-(2-乙基己氨基)-4-氧-2-丁烯酸 (CAS 6975-33-3) 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.
4-(2-乙基己氨基)-4-氧-2-丁烯酸
4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
Also Known As: AI3-32630, 4-(2-ethylhexylamino)-4-oxobut-2-enoic acid, 4-((2-Ethylhexyl)amino)-4-oxoisocrotonic acid, 4-[(2-ETHYLHEXYL)AMINO]-4-OXOISOCROTONIC ACID, 2-Butenoic acid, 4-((2-ethylhexyl)amino)-4-oxo-, (Z)-
| Molecular Formula | C12H21NO3 |
|---|---|
| Molecular Weight | 227.15 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 227.15215 |
| Heavy Atoms | 16 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 6975-33-3 |
|---|---|
| SMILES | CCCCC(CC)CNC(=O)C=CC(=O)O |
| InChIKey | GKRPTTYZZLGANE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2-乙基己氨基)-4-氧-2-丁烯酸 (CAS 6975-33-3), with molecular formula C12H21NO3 and molecular weight 227.15 g/mol. IUPAC: 4-(2-ethylhexylamino)-4-oxobut-2-enoic acid.
Chemical Property Profile of 4-(2-乙基己氨基)-4-氧-2-丁烯酸
Property Insights of 4-(2-乙基己氨基)-4-氧-2-丁烯酸
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-乙基己氨基)-4-氧-2-丁烯酸. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-乙基己氨基)-4-氧-2-丁烯酸. Following Lipinski's Rule of Five, 4-(2-乙基己氨基)-4-氧-2-丁烯酸 has 2 hydrogen bond donor(s) and 3 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-乙基己氨基)-4-氧-2-丁烯酸?
The CAS number of 4-(2-乙基己氨基)-4-氧-2-丁烯酸 is 6975-33-3.
What is the molecular formula of 4-(2-乙基己氨基)-4-氧-2-丁烯酸?
The molecular formula of 4-(2-乙基己氨基)-4-氧-2-丁烯酸 is C12H21NO3.
What is the molecular weight of 4-(2-乙基己氨基)-4-氧-2-丁烯酸?
The molecular weight of 4-(2-乙基己氨基)-4-氧-2-丁烯酸 is 227.15 g/mol.
Where can I buy 4-(2-乙基己氨基)-4-氧-2-丁烯酸?
You can request a quote for 4-(2-乙基己氨基)-4-氧-2-丁烯酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-乙基己氨基)-4-氧-2-丁烯酸?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-乙基己氨基)-4-氧-2-丁烯酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.