3-Oxobutyric acid, 2-iodoethyl ester
TL;DR: 3-Oxobutyric acid, 2-iodoethyl ester (CAS 89464-13-1) is a chemical compound with molecular formula C6H9IO3 and molecular weight 255.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-iodoethyl 3-oxobutanoate
Also Known As: 2-Iodoethyl 3-oxobutanoate, 2-Iodo-ethyl acetoacetate, 2-Iodoethyl 3-oxobutanoate #, 3-Oxobutyric acid, 2-iodoethyl ester
| Molecular Formula | C6H9IO3 |
|---|---|
| Molecular Weight | 255.96 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 255.95964 |
| Heavy Atoms | 10 |
| Complexity | 133.0 |
Chemical Identifiers
| CAS Number | 89464-13-1 |
|---|---|
| SMILES | CC(=O)CC(=O)OCCI |
| InChIKey | QWRWRDOTOPLUPN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Oxobutyric acid, 2-iodoethyl ester (CAS 89464-13-1), with molecular formula C6H9IO3 and molecular weight 255.96 g/mol. IUPAC: 2-iodoethyl 3-oxobutanoate.
Chemical Property Profile of 3-Oxobutyric acid, 2-iodoethyl ester
Property Insights of 3-Oxobutyric acid, 2-iodoethyl ester
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxobutyric acid, 2-iodoethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, 3-Oxobutyric acid, 2-iodoethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxobutyric acid, 2-iodoethyl ester has 0 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 3-Oxobutyric acid, 2-iodoethyl ester?
The CAS number of 3-Oxobutyric acid, 2-iodoethyl ester is 89464-13-1.
What is the molecular formula of 3-Oxobutyric acid, 2-iodoethyl ester?
The molecular formula of 3-Oxobutyric acid, 2-iodoethyl ester is C6H9IO3.
What is the molecular weight of 3-Oxobutyric acid, 2-iodoethyl ester?
The molecular weight of 3-Oxobutyric acid, 2-iodoethyl ester is 255.96 g/mol.
Where can I buy 3-Oxobutyric acid, 2-iodoethyl ester?
You can request a quote for 3-Oxobutyric acid, 2-iodoethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxobutyric acid, 2-iodoethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxobutyric acid, 2-iodoethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.