(2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate
TL;DR: (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate (CAS 797019-18-2) is a chemical compound with molecular formula C16H11NO4 and molecular weight 281.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate
Also Known As: (2-cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate, (2-cyanophenyl)methyl 2H-1,3-benzodioxole-5-carboxylate
| Molecular Formula | C16H11NO4 |
|---|---|
| Molecular Weight | 281.07 g/mol |
| LogP | 2.64398 |
| Topological Polar Surface Area | 68.55 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 281.06882 |
| Heavy Atoms | 21 |
| Complexity | 733.2971 |
Chemical Identifiers
| CAS Number | 797019-18-2 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(=O)OCC3=CC=CC=C3C#N |
Product Overview
(2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate (CAS 797019-18-2), with molecular formula C16H11NO4 and molecular weight 281.07 g/mol. IUPAC: (2-cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate.
Chemical Property Profile of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate
Property Insights of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate
The XLogP value of 2.64398 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate. The TPSA of 68.55 Ų falls within the moderate polarity range, balancing permeability and solubility for (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate. Following Lipinski's Rule of Five, (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate has 0 hydrogen bond donor(s) and 5 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-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate?
The CAS number of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate is 797019-18-2.
What is the molecular formula of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate?
The molecular formula of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate is C16H11NO4.
What is the molecular weight of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate?
The molecular weight of (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate is 281.07 g/mol.
Where can I buy (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate?
You can request a quote for (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (2-Cyanophenyl)methyl 1,3-benzodioxole-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.