1,8-二氮杂芴-9-酮
TL;DR: 1,8-二氮杂芴-9-酮 (CAS 54078-29-4) is a chemical compound with molecular formula C14H11NO4 and molecular weight 257.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,8-二氮杂芴-9-酮
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrile
Also Known As: 4-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrile, 2,2-Dimethyl-5-(4-cyanobenzylidene)-1,3-dioxane-4,6-dione, 2,2-DIMETHYL-5- -1,3-DIOXANE-4,6-DIONE, 4-((2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)benzonitrile, 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yliden)methyl]benzonitrile
| Molecular Formula | C14H11NO4 |
|---|---|
| Molecular Weight | 257.07 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 76.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 257.06882 |
| Heavy Atoms | 19 |
| Complexity | 453.0 |
Chemical Identifiers
| CAS Number | 54078-29-4 |
|---|---|
| SMILES | CC1(OC(=O)C(=CC2=CC=C(C=C2)C#N)C(=O)O1)C |
| InChIKey | MUIJPMJHMKSIAT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,8-二氮杂芴-9-酮 (CAS 54078-29-4), with molecular formula C14H11NO4 and molecular weight 257.07 g/mol. IUPAC: 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrile.
Chemical Property Profile of 1,8-二氮杂芴-9-酮
Property Insights of 1,8-二氮杂芴-9-酮
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,8-二氮杂芴-9-酮. The TPSA of 76.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,8-二氮杂芴-9-酮. Following Lipinski's Rule of Five, 1,8-二氮杂芴-9-酮 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 1,8-二氮杂芴-9-酮?
The CAS number of 1,8-二氮杂芴-9-酮 is 54078-29-4.
What is the molecular formula of 1,8-二氮杂芴-9-酮?
The molecular formula of 1,8-二氮杂芴-9-酮 is C14H11NO4.
What is the molecular weight of 1,8-二氮杂芴-9-酮?
The molecular weight of 1,8-二氮杂芴-9-酮 is 257.07 g/mol.
Where can I buy 1,8-二氮杂芴-9-酮?
You can request a quote for 1,8-二氮杂芴-9-酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,8-二氮杂芴-9-酮?
Yes, KEHONG BIO provides custom synthesis services for 1,8-二氮杂芴-9-酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.