Diethyl 1-(benzotriazolylimino)malonate
TL;DR: Diethyl 1-(benzotriazolylimino)malonate (CAS 100796-79-0) is a chemical compound with molecular formula C13H14N4O4 and molecular weight 290.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(benzotriazol-1-ylimino)propanedioate
Also Known As: DIETHYL (BENZOTRIAZOL-1-YL)IMINOMALONATE, 1-(thiophen-2-yl)ethanamine, Diethyl (1H-Benzotriazol-1-yl)Iminomalonate, diethyl 2-(benzotriazol-1-ylimino)propanedioate, Diethyl 2-((1H-benzo[d][1,2,3]triazol-1-yl)imino)malonate
| Molecular Formula | C13H14N4O4 |
|---|---|
| Molecular Weight | 290.10 g/mol |
| LogP | 0.7616 |
| Topological Polar Surface Area | 95.67 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 290.1015 |
| Heavy Atoms | 21 |
| Complexity | 672.291 |
Chemical Identifiers
| CAS Number | 100796-79-0 |
|---|---|
| SMILES | CCOC(=O)C(=NN1C2=CC=CC=C2N=N1)C(=O)OCC |
Product Overview
Diethyl 1-(benzotriazolylimino)malonate (CAS 100796-79-0), with molecular formula C13H14N4O4 and molecular weight 290.10 g/mol. IUPAC: diethyl 2-(benzotriazol-1-ylimino)propanedioate.
Chemical Property Profile of Diethyl 1-(benzotriazolylimino)malonate
Property Insights of Diethyl 1-(benzotriazolylimino)malonate
The XLogP value of 0.7616 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl 1-(benzotriazolylimino)malonate. The TPSA of 95.67 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl 1-(benzotriazolylimino)malonate. Following Lipinski's Rule of Five, Diethyl 1-(benzotriazolylimino)malonate has 0 hydrogen bond donor(s) and 7 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 Diethyl 1-(benzotriazolylimino)malonate?
The CAS number of Diethyl 1-(benzotriazolylimino)malonate is 100796-79-0.
What is the molecular formula of Diethyl 1-(benzotriazolylimino)malonate?
The molecular formula of Diethyl 1-(benzotriazolylimino)malonate is C13H14N4O4.
What is the molecular weight of Diethyl 1-(benzotriazolylimino)malonate?
The molecular weight of Diethyl 1-(benzotriazolylimino)malonate is 290.10 g/mol.
Where can I buy Diethyl 1-(benzotriazolylimino)malonate?
You can request a quote for Diethyl 1-(benzotriazolylimino)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl 1-(benzotriazolylimino)malonate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl 1-(benzotriazolylimino)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.