Hexobarbital

Base Information Edit

Chemical Name:Hexobarbital
CAS No.:56-29-1
Deprecated CAS:7200-11-5,630-97-7
Molecular Formula:C12H16 N2 O3
Molecular Weight:236.271
Hs Code.:
European Community (EC) Number:200-264-9
NSC Number:71929
UNII:AL8Z8K3P6S
DSSTox Substance ID:DTXSID9023122
Nikkaji Number:J1.915A
Wikipedia:Hexobarbital
Wikidata:Q421183
NCI Thesaurus Code:C77630
Metabolomics Workbench ID:43516
ChEMBL ID:CHEMBL7728
Mol file:56-29-1.mol

Synonyms:Evipan;Hexenal;Hexobarbital;Hexobarbital, Sodium;Hexobarbitone;Sodium Hexobarbital

Suppliers and Price of Hexobarbital

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Sigma-Aldrich
Hexobarbital solution 1.0?mg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant?
1 mL
$ 20.90

Sigma-Aldrich
Hexobarbital solution 1.0mg/mL in methanol, ampule of 1mL, certified reference material
013-1ml
$ 20.30

American Custom Chemicals Corporation
HEXOBARBITAL 95.00%
250G
$ 4717.60

AHH
Evipal 98%
250g
$ 428.00

Total 32 raw suppliers

Chemical Property of Hexobarbital Edit

Chemical Property:

Melting Point:145-147°
Refractive Index:1.5460 (estimate)
Boiling Point:368.8 °C at 760 mmHg
PKA:7.99±0.10(Predicted)
Flash Point:176.8 °C
PSA：66.48000
Density:1.225 g/cm³
LogP:1.46800
Storage Temp.:2-8°C
Water Solubility.:434.7mg/L(25 oC)
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:236.11609238
Heavy Atom Count:17
Complexity:428

Purity/Quality:

98% ^*data from raw suppliers

Hexobarbital solution 1.0?mg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant? ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xn
Hazard Codes:Xn,T,F
Statements: 22-39/23/24/25-23/24/25-11
Safety Statements: 36/37/39-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Canonical SMILES:CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2
Recent EU Clinical Trials:Androgen metabolism and doping tests
Uses Medicine (sedative).

Technology Process of Hexobarbital

There total 8 articles about Hexobarbital 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:

: 67105-42-4
Methylcyclohexenylcyanoacetic acid ethyl ester

: 598-50-5
N-Methylurea

: 7200-11-5,7245-04-7,7245-06-9,56-29-1
hexabarbital

Guidance literature:: Methylcyclohexenylcyanoacetic acid ethyl ester; N-Methylurea; With potassium tert-butylate; In tert-butyl alcohol; at 20 - 50 ℃; Inert atmosphere;

With hydrogenchloride; In ethanol; water; for 3h; Reflux;

Reference yield:

: 5-(cyclohex-1-en-1-yl)-6-imino-3,5-dimethyldihydropyrimidine-2,4(1H,3H)-dione

: 7200-11-5,7245-04-7,7245-06-9,56-29-1
hexabarbital

Guidance literature:: With hydrogenchloride; water; In ethanol; for 3h; Reflux;
DOI:10.1021/jacs.1c06335

Reference yield:

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

: 7200-11-5,7245-04-7,7245-06-9,56-29-1
hexabarbital

Guidance literature:: Multi-step reaction with 3 steps

1.1: rac-Pro-OH / ethanol / 7 h / 75 °C

2.1: potassium tert-butylate / tetrahydrofuran; N,N-dimethyl-formamide / 0.02 h / Inert atmosphere

2.2: 3 h / 20 °C / Inert atmosphere

3.1: potassium tert-butylate / tert-butyl alcohol / 20 - 50 °C / Inert atmosphere

3.2: 3 h / Reflux

With potassium tert-butylate; rac-Pro-OH; In tetrahydrofuran; ethanol; N,N-dimethyl-formamide; tert-butyl alcohol;