4-Imidazolacetic acid, butyl ester
TL;DR: 4-Imidazolacetic acid, butyl ester (CAS 99133-89-8) is a chemical compound with molecular formula C9H14N2O2 and molecular weight 182.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-(1H-imidazol-5-yl)acetate
Also Known As: 4-Imidazolacetic acid, butyl ester, butyl 1h-imidazol-5-ylacetate, Butyl 1H-imidazol-4-ylacetate, Butyl 1H-imidazol-4-ylacetate #, butyl 2-(1H-imidazol-5-yl)acetate
| Molecular Formula | C9H14N2O2 |
|---|---|
| Molecular Weight | 182.11 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 55.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 182.10553 |
| Heavy Atoms | 13 |
| Complexity | 162.0 |
Chemical Identifiers
| CAS Number | 99133-89-8 |
|---|---|
| SMILES | CCCCOC(=O)CC1=CN=CN1 |
| InChIKey | JBJFNLVUMVMXPZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Imidazolacetic acid, butyl ester (CAS 99133-89-8), with molecular formula C9H14N2O2 and molecular weight 182.11 g/mol. IUPAC: butyl 2-(1H-imidazol-5-yl)acetate.
Chemical Property Profile of 4-Imidazolacetic acid, butyl ester
Property Insights of 4-Imidazolacetic acid, butyl ester
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Imidazolacetic acid, butyl ester. With a topological polar surface area (TPSA) of 55.0 Ų, 4-Imidazolacetic acid, butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Imidazolacetic acid, butyl ester has 1 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-Imidazolacetic acid, butyl ester?
The CAS number of 4-Imidazolacetic acid, butyl ester is 99133-89-8.
What is the molecular formula of 4-Imidazolacetic acid, butyl ester?
The molecular formula of 4-Imidazolacetic acid, butyl ester is C9H14N2O2.
What is the molecular weight of 4-Imidazolacetic acid, butyl ester?
The molecular weight of 4-Imidazolacetic acid, butyl ester is 182.11 g/mol.
Where can I buy 4-Imidazolacetic acid, butyl ester?
You can request a quote for 4-Imidazolacetic acid, butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Imidazolacetic acid, butyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Imidazolacetic acid, butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.