2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile
TL;DR: 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile (CAS 62591-04-2) is a chemical compound with molecular formula C11H9N3O and molecular weight 199.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile
Also Known As: 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile, 2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile, 2-(1H-Benzo[d]imidazol-2-yl)-3-oxobutanenitrile, J3.626.525F, 1-(1H-Benzoimidazole-2-yl)-1-cyano-2-propanone
| Molecular Formula | C11H9N3O |
|---|---|
| Molecular Weight | 199.07 g/mol |
| LogP | 1.75908 |
| Topological Polar Surface Area | 69.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 199.07455 |
| Heavy Atoms | 15 |
| Complexity | 517.20355 |
Chemical Identifiers
| CAS Number | 62591-04-2 |
|---|---|
| SMILES | CC(=O)C(C#N)C1=NC2=CC=CC=C2N1 |
Product Overview
2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile (CAS 62591-04-2), with molecular formula C11H9N3O and molecular weight 199.07 g/mol. IUPAC: 2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile.
Chemical Property Profile of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile
Property Insights of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile
The XLogP value of 1.75908 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile. The TPSA of 69.54 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile. Following Lipinski's Rule of Five, 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile 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 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile?
The CAS number of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile is 62591-04-2.
What is the molecular formula of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile?
The molecular formula of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile is C11H9N3O.
What is the molecular weight of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile?
The molecular weight of 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile is 199.07 g/mol.
Where can I buy 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile?
You can request a quote for 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.