N,N'-Dimethylbutalbital
TL;DR: N,N'-Dimethylbutalbital (CAS 55045-04-0) is a chemical compound with molecular formula C13H20N2O3 and molecular weight 252.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Also Known As: N,N'-Dimethylbutalbital, Allylbarbital, 1,3-dimethyl, 1,3-Dimethyl derivative of Butalbital, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(2-methylpropyl)-5-(2-propenyl)-, 1,3-dimethyl-5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
| Molecular Formula | C13H20N2O3 |
|---|---|
| Molecular Weight | 252.15 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 57.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 252.1474 |
| Heavy Atoms | 18 |
| Complexity | 377.0 |
Chemical Identifiers
| CAS Number | 55045-04-0 |
|---|---|
| SMILES | CC(C)CC1(C(=O)N(C(=O)N(C1=O)C)C)CC=C |
| InChIKey | GDEXVBXMOVNKKD-UHFFFAOYSA-N |
Product Overview
N,N'-Dimethylbutalbital (CAS 55045-04-0), with molecular formula C13H20N2O3 and molecular weight 252.15 g/mol. IUPAC: 1,3-dimethyl-5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
Chemical Property Profile of N,N'-Dimethylbutalbital
Property Insights of N,N'-Dimethylbutalbital
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N,N'-Dimethylbutalbital. With a topological polar surface area (TPSA) of 57.7 Ų, N,N'-Dimethylbutalbital exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N,N'-Dimethylbutalbital has 0 hydrogen bond donor(s) and 3 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 N,N'-Dimethylbutalbital?
The CAS number of N,N'-Dimethylbutalbital is 55045-04-0.
What is the molecular formula of N,N'-Dimethylbutalbital?
The molecular formula of N,N'-Dimethylbutalbital is C13H20N2O3.
What is the molecular weight of N,N'-Dimethylbutalbital?
The molecular weight of N,N'-Dimethylbutalbital is 252.15 g/mol.
Where can I buy N,N'-Dimethylbutalbital?
You can request a quote for N,N'-Dimethylbutalbital directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N,N'-Dimethylbutalbital?
Yes, KEHONG BIO provides custom synthesis services for N,N'-Dimethylbutalbital and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.