Isobutyl cyanoacetate
TL;DR: Isobutyl cyanoacetate (CAS 13361-31-4) is a chemical compound with molecular formula C7H11NO2 and molecular weight 141.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 2-cyanoacetate
Also Known As: Isobutyl cyanoacetate, Isobutyl 2-cyanoacetate, 2-methylpropyl 2-cyanoacetate, ibcy, Isobutyryl cyanoacetate
| Molecular Formula | C7H11NO2 |
|---|---|
| Molecular Weight | 141.08 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 141.07898 |
| Heavy Atoms | 10 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 13361-31-4 |
|---|---|
| SMILES | CC(C)COC(=O)CC#N |
| InChIKey | HRGQEKKNLHJZGZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl cyanoacetate (CAS 13361-31-4), with molecular formula C7H11NO2 and molecular weight 141.08 g/mol. IUPAC: 2-methylpropyl 2-cyanoacetate.
Chemical Property Profile of Isobutyl cyanoacetate
Property Insights of Isobutyl cyanoacetate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Isobutyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl cyanoacetate 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 Isobutyl cyanoacetate?
The CAS number of Isobutyl cyanoacetate is 13361-31-4.
What is the molecular formula of Isobutyl cyanoacetate?
The molecular formula of Isobutyl cyanoacetate is C7H11NO2.
What is the molecular weight of Isobutyl cyanoacetate?
The molecular weight of Isobutyl cyanoacetate is 141.08 g/mol.
Where can I buy Isobutyl cyanoacetate?
You can request a quote for Isobutyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.