3-Amino-2-benzoylbut-2-enenitrile
TL;DR: 3-Amino-2-benzoylbut-2-enenitrile (CAS 109482-45-3) is a chemical compound with molecular formula C11H10N2O and molecular weight 186.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-amino-2-benzoylbut-2-enenitrile
Also Known As: 3-amino-2-benzoyl-crotononitrile, 3-amino-2-benzoylbut-2-enenitrile
| Molecular Formula | C11H10N2O |
|---|---|
| Molecular Weight | 186.08 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 66.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 186.07932 |
| Heavy Atoms | 14 |
| Complexity | 302.0 |
Chemical Identifiers
| CAS Number | 109482-45-3 |
|---|---|
| SMILES | CC(=C(C#N)C(=O)C1=CC=CC=C1)N |
| InChIKey | HYHSBMLUVDQNKX-UHFFFAOYSA-N |
Product Overview
3-Amino-2-benzoylbut-2-enenitrile (CAS 109482-45-3), with molecular formula C11H10N2O and molecular weight 186.08 g/mol. IUPAC: 3-amino-2-benzoylbut-2-enenitrile.
Chemical Property Profile of 3-Amino-2-benzoylbut-2-enenitrile
Property Insights of 3-Amino-2-benzoylbut-2-enenitrile
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Amino-2-benzoylbut-2-enenitrile. The TPSA of 66.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Amino-2-benzoylbut-2-enenitrile. Following Lipinski's Rule of Five, 3-Amino-2-benzoylbut-2-enenitrile 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 3-Amino-2-benzoylbut-2-enenitrile?
The CAS number of 3-Amino-2-benzoylbut-2-enenitrile is 109482-45-3.
What is the molecular formula of 3-Amino-2-benzoylbut-2-enenitrile?
The molecular formula of 3-Amino-2-benzoylbut-2-enenitrile is C11H10N2O.
What is the molecular weight of 3-Amino-2-benzoylbut-2-enenitrile?
The molecular weight of 3-Amino-2-benzoylbut-2-enenitrile is 186.08 g/mol.
Where can I buy 3-Amino-2-benzoylbut-2-enenitrile?
You can request a quote for 3-Amino-2-benzoylbut-2-enenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Amino-2-benzoylbut-2-enenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Amino-2-benzoylbut-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.