Cyclobarbital

Base Information Edit

Chemical Name:Cyclobarbital
CAS No.:52-31-3
Molecular Formula:C12H16 N2 O3
Molecular Weight:236.271
Hs Code.:
European Community (EC) Number:205-610-2,200-138-3
UNII:0M8A98AD9H
DSSTox Substance ID:DTXSID9022865
Nikkaji Number:J8.597I
Wikipedia:Cyclobarbital
Wikidata:Q416966
NCI Thesaurus Code:C76096
Metabolomics Workbench ID:154520
ChEMBL ID:CHEMBL268164
Mol file:52-31-3.mol

Synonyms:cyclobarbital;cyclobarbitone;hexemal;tetrahydrophenobarbital

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Chemical Property of Cyclobarbital Edit

Chemical Property:

Melting Point:171-174°
Refractive Index:1.5460 (estimate)
Boiling Point:°Cat760mmHg
PKA:8.03±0.10(Predicted)
Flash Point:°C
PSA：75.27000
Density:1.209g/cm³
LogP:1.90680
Water Solubility.:8.27g/L(25 oC)
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:236.11609238
Heavy Atom Count:17
Complexity:392

Purity/Quality:

Safty Information:

Pictogram(s): See Barbiturate.
Hazard Codes:See Barbiturate.

MSDS Files:

Useful:

Canonical SMILES:CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
Uses Cyclobarbital has been used as an anesthetic and sedative. Controlled substance (depressant).
Therapeutic Function Hypnotic

Technology Process of Cyclobarbital

There total 10 articles about Cyclobarbital 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:

: 4354-73-8
2-(cyclohexylidene)malononitrile

: 52-31-3
cyclobarbital

Guidance literature:: Multi-step reaction with 2 steps

1: isopropyl alcohol / anschliessendes Erwaermen mit Aethyljodid

2: sodium isopropylate; isopropyl alcohol / Erwaermen des Reaktionsprodukts mit wss. HCl

With sodium isopropylate; isopropyl alcohol;
DOI:10.1021/ja01848a025

Reference yield:

: 108-94-1,11119-77-0,9003-41-2,9075-99-4
cyclohexanone

: 52-31-3
cyclobarbital

Guidance literature:: Multi-step reaction with 3 steps

1: piperidine

2: isopropyl alcohol / anschliessendes Erwaermen mit Aethyljodid

3: sodium isopropylate; isopropyl alcohol / Erwaermen des Reaktionsprodukts mit wss. HCl

With piperidine; sodium isopropylate; isopropyl alcohol;
DOI:10.1021/ja01848a025