![methyl[?]dione structure](/static/products/5416/54168-25-1.webp)
methyl[?]dione
TL;DR: methyl[?]dione (CAS 54168-25-1) is a chemical compound with molecular formula C9H13N3O2 and molecular weight 195.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
Also Known As: methyl[?]dione, 5,8-Ethano-1H-(1,2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione, tetrahydro-2-methyl-, 2-Methyltetrahydro-1H-5,8-ethano[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione, 5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, tetrahydro-2-methyl-
| Molecular Formula | C9H13N3O2 |
|---|---|
| Molecular Weight | 195.10 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 43.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 195.10077 |
| Heavy Atoms | 14 |
| Complexity | 279.0 |
Chemical Identifiers
| CAS Number | 54168-25-1 |
|---|---|
| SMILES | CN1C(=O)N2C3CCC(N2C1=O)CC3 |
| InChIKey | XRSXMDMGYWLSDH-UHFFFAOYSA-N |
Product Overview
methyl[?]dione (CAS 54168-25-1), with molecular formula C9H13N3O2 and molecular weight 195.10 g/mol. IUPAC: 4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione.
Chemical Property Profile of methyl[?]dione
Property Insights of methyl[?]dione
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl[?]dione. With a topological polar surface area (TPSA) of 43.9 Ų, methyl[?]dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl[?]dione has 0 hydrogen bond donor(s) and 2 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 methyl[?]dione?
The CAS number of methyl[?]dione is 54168-25-1.
What is the molecular formula of methyl[?]dione?
The molecular formula of methyl[?]dione is C9H13N3O2.
What is the molecular weight of methyl[?]dione?
The molecular weight of methyl[?]dione is 195.10 g/mol.
Where can I buy methyl[?]dione?
You can request a quote for methyl[?]dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl[?]dione?
Yes, KEHONG BIO provides custom synthesis services for methyl[?]dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.