methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
TL;DR: methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (CAS 1224929-04-7) is a chemical compound with molecular formula C12H9NO4 and molecular weight 231.05316 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
Also Known As: BAS 00381060, methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate, (E)-methyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate, 3-Benzo[1,3]dioxol-5-yl-2-cyano-acrylic acid methyl ester, 2-Propenoic acid,3-benzodioxol-5-yl)-2-cyano-, methyl ester
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H9NO4 |
| Molecular Weight | 231.05316 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 231.05316 Da |
| Heavy Atoms | 17 |
| Complexity | 381.0 |
| SMILES | COC(=O)/C(=C/C1=CC2=C(C=C1)OCO2)/C#N |
| InChIKey | IUOSQCONBLAUEC-RUDMXATFSA-N |
Chemical Property Profile of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
Property Insights of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate. The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate. Following Lipinski's Rule of Five, methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate 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
What is the CAS number of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The CAS number of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is 1224929-04-7.
What is the molecular formula of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The molecular formula of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is C12H9NO4.
What is the molecular weight of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The molecular weight of methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is 231.05316 g/mol.
Where can I buy methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
You can request a quote for methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
Yes, CoreyChem provides custom synthesis services for methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.