Butalbital

Base Information Edit

Chemical Name:Butalbital
CAS No.:77-26-9
Molecular Formula:C11H16 N2 O3
Molecular Weight:224.26
Hs Code.:2933530000
European Community (EC) Number:201-017-8
UNII:KHS0AZ4JVK
DSSTox Substance ID:DTXSID6022711
Nikkaji Number:J4.555A
Wikipedia:Butalbital
Wikidata:Q1606543
NCI Thesaurus Code:C47425
RXCUI:19860
Pharos Ligand ID:LQLZ236YL9TB
Metabolomics Workbench ID:42643
ChEMBL ID:CHEMBL454
Mol file:77-26-9.mol

Synonyms:allylbarbital;butalbital;butalbital, monosodium salt

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Chemical Property of Butalbital Edit

Chemical Property:

Melting Point:139-140 °C
Refractive Index:1.5000 (estimate)
Boiling Point:365.66°C (rough estimate)
PKA:pKa 12.36±0.05(H2O t=38.0 I=0.1) (Uncertain)
Flash Point:11 °C
PSA：75.27000
Density:1.1672 (rough estimate)
LogP:1.61860
Storage Temp.:2-8°C
Water Solubility.:1.702g/L(25 oC)
XLogP3:1.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:224.11609238
Heavy Atom Count:16
Complexity:327

Purity/Quality:

Safty Information:

Pictogram(s): Xn,T,F
Hazard Codes:Xn,T,F
Statements: 22-43-39/23/24/25-23/24/25-11
Safety Statements: 36-45-36/37-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Canonical SMILES:CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C

Technology Process of Butalbital

There total 5 articles about Butalbital which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 53.0%