Simendan
TL;DR: Simendan (CAS 131741-08-7) is a chemical compound with molecular formula C14H12N6O and molecular weight 280.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
Also Known As: Simendan, LEVOSIMENDAN, Simendan [INN], dextrosimendan, simendanum
| Molecular Formula | C14H12N6O |
|---|---|
| Molecular Weight | 280.11 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 280.10727 |
| Heavy Atoms | 21 |
| Complexity | 549.0 |
Chemical Identifiers
| CAS Number | 131741-08-7 |
|---|---|
| SMILES | CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N |
| InChIKey | WHXMKTBCFHIYNQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Simendan (CAS 131741-08-7), with molecular formula C14H12N6O and molecular weight 280.11 g/mol. IUPAC: 2-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile.
Chemical Property Profile of Simendan
Property Insights of Simendan
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Simendan. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Simendan. Following Lipinski's Rule of Five, Simendan has 2 hydrogen bond donor(s) and 6 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 Simendan?
The CAS number of Simendan is 131741-08-7.
What is the molecular formula of Simendan?
The molecular formula of Simendan is C14H12N6O.
What is the molecular weight of Simendan?
The molecular weight of Simendan is 280.11 g/mol.
Where can I buy Simendan?
You can request a quote for Simendan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simendan?
Yes, KEHONG BIO provides custom synthesis services for Simendan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.