Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate
TL;DR: Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate (CAS 626219-96-3) is a chemical compound with molecular formula C13H12N2O4 and molecular weight 260.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(cyanomethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
Also Known As: ethyl 4-(cyanomethyl)-3-oxo-1,4-benzoxazine-6-carboxylate, Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate, Ethyl 4-(cyanomethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate, Ethyl 10-(cyanomethyl)-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxylate
| Molecular Formula | C13H12N2O4 |
|---|---|
| Molecular Weight | 260.08 g/mol |
| LogP | 1.11228 |
| Topological Polar Surface Area | 79.63 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 260.0797 |
| Heavy Atoms | 19 |
| Complexity | 562.2519 |
Chemical Identifiers
| CAS Number | 626219-96-3 |
|---|---|
| SMILES | CCOC(=O)C1=CC2=C(C=C1)OCC(=O)N2CC#N |
Product Overview
Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate (CAS 626219-96-3), with molecular formula C13H12N2O4 and molecular weight 260.08 g/mol. IUPAC: ethyl 4-(cyanomethyl)-3-oxo-1,4-benzoxazine-6-carboxylate.
Chemical Property Profile of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate
Property Insights of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate
The XLogP value of 1.11228 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate. The TPSA of 79.63 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate. Following Lipinski's Rule of Five, Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-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 Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate?
The CAS number of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate is 626219-96-3.
What is the molecular formula of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate?
The molecular formula of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate is C13H12N2O4.
What is the molecular weight of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate?
The molecular weight of Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate is 260.08 g/mol.
Where can I buy Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate?
You can request a quote for Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(cyanomethyl)-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.