tert-Butyl cyanoacetate
TL;DR: tert-Butyl cyanoacetate (CAS 1116-98-9) 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.
tert-butyl 2-cyanoacetate
Also Known As: tert-Butyl cyanoacetate, tert-butyl 2-cyanoacetate, t-Butyl cyanoacetate, tert-butylcyanoacetate, tert-butylcyanacetat
| Molecular Formula | C7H11NO2 |
|---|---|
| Molecular Weight | 141.08 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 141.07898 |
| Heavy Atoms | 10 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 1116-98-9 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CC#N |
| InChIKey | BFNYNEMRWHFIMR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tert-Butyl cyanoacetate (CAS 1116-98-9), with molecular formula C7H11NO2 and molecular weight 141.08 g/mol. IUPAC: tert-butyl 2-cyanoacetate.
Chemical Property Profile of tert-Butyl cyanoacetate
Property Insights of tert-Butyl cyanoacetate
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for tert-Butyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, tert-Butyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-Butyl 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 tert-Butyl cyanoacetate?
The CAS number of tert-Butyl cyanoacetate is 1116-98-9.
What is the molecular formula of tert-Butyl cyanoacetate?
The molecular formula of tert-Butyl cyanoacetate is C7H11NO2.
What is the molecular weight of tert-Butyl cyanoacetate?
The molecular weight of tert-Butyl cyanoacetate is 141.08 g/mol.
Where can I buy tert-Butyl cyanoacetate?
You can request a quote for tert-Butyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-Butyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for tert-Butyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.