Tert-butyl 2-cyanobut-2-enoate
TL;DR: Tert-butyl 2-cyanobut-2-enoate (CAS 1114-83-6) is a chemical compound with molecular formula C9H13NO2 and molecular weight 167.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-cyanobut-2-enoate
Also Known As: tert-butyl 2-cyanobut-2-enoate, tert-butyl (E)-2-cyanobut-2-enoate, 2-Butenoic acid,2-cyano-, 1,1-dimethylethyl ester
| Molecular Formula | C9H13NO2 |
|---|---|
| Molecular Weight | 167.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 167.09464 |
| Heavy Atoms | 12 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 1114-83-6 |
|---|---|
| SMILES | CC=C(C#N)C(=O)OC(C)(C)C |
| InChIKey | MLCNCLMRXNWYSD-UHFFFAOYSA-N |
Product Overview
Tert-butyl 2-cyanobut-2-enoate (CAS 1114-83-6), with molecular formula C9H13NO2 and molecular weight 167.09 g/mol. IUPAC: tert-butyl 2-cyanobut-2-enoate.
Chemical Property Profile of Tert-butyl 2-cyanobut-2-enoate
Property Insights of Tert-butyl 2-cyanobut-2-enoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl 2-cyanobut-2-enoate. With a topological polar surface area (TPSA) of 50.1 Ų, Tert-butyl 2-cyanobut-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 2-cyanobut-2-enoate 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 2-cyanobut-2-enoate?
The CAS number of Tert-butyl 2-cyanobut-2-enoate is 1114-83-6.
What is the molecular formula of Tert-butyl 2-cyanobut-2-enoate?
The molecular formula of Tert-butyl 2-cyanobut-2-enoate is C9H13NO2.
What is the molecular weight of Tert-butyl 2-cyanobut-2-enoate?
The molecular weight of Tert-butyl 2-cyanobut-2-enoate is 167.09 g/mol.
Where can I buy Tert-butyl 2-cyanobut-2-enoate?
You can request a quote for Tert-butyl 2-cyanobut-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl 2-cyanobut-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl 2-cyanobut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.