ChemDiv2_000640
TL;DR: ChemDiv2_000640 (CAS 52903-73-8) is a chemical compound with molecular formula C18H20N4O4 and molecular weight 356.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[5-amino-4,4,6-tricyano-3-(2-ethoxy-2-oxoethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetate
Also Known As: ChemDiv2_000640, BAS 02800890, diethyl 2,2'-(5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-diyl)diacetate, ethyl 2-[5-amino-4,4,6-tricyano-3-(2-ethoxy-2-oxoethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetate, ETHYL 2-[5-AMINO-4,6,6-TRICYANO-3-(2-ETHOXY-2-OXOETHYL)-1-METHYLCYCLOHEXA-2,4-DIEN-1-YL]ACETATE
| Molecular Formula | C18H20N4O4 |
|---|---|
| Molecular Weight | 356.15 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 150.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 356.14847 |
| Heavy Atoms | 26 |
| Complexity | 811.0 |
Chemical Identifiers
| CAS Number | 52903-73-8 |
|---|---|
| SMILES | CCOC(=O)CC1=CC(C(C(=C1C#N)N)(C#N)C#N)(C)CC(=O)OCC |
| InChIKey | JHMKMQFKWGEFCT-UHFFFAOYSA-N |
Product Overview
ChemDiv2_000640 (CAS 52903-73-8), with molecular formula C18H20N4O4 and molecular weight 356.15 g/mol. IUPAC: ethyl 2-[5-amino-4,4,6-tricyano-3-(2-ethoxy-2-oxoethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetate.
Chemical Property Profile of ChemDiv2_000640
Property Insights of ChemDiv2_000640
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_000640. The TPSA of 150.0 Ų indicates high polarity, suggesting ChemDiv2_000640 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv2_000640 has 1 hydrogen bond donor(s) and 8 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 ChemDiv2_000640?
The CAS number of ChemDiv2_000640 is 52903-73-8.
What is the molecular formula of ChemDiv2_000640?
The molecular formula of ChemDiv2_000640 is C18H20N4O4.
What is the molecular weight of ChemDiv2_000640?
The molecular weight of ChemDiv2_000640 is 356.15 g/mol.
Where can I buy ChemDiv2_000640?
You can request a quote for ChemDiv2_000640 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_000640?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_000640 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.