Betazole

Base Information

• Chemical Name: Betazole
• CAS No.: 105-20-4
• Molecular Formula: C5H9 N3
• Molecular Weight: 111.147
• Hs Code.: 2933199090
• European Community (EC) Number: 203-278-3
• UNII: 1C065P542O
• DSSTox Substance ID: DTXSID7022675
• Nikkaji Number: J5.041E
• Wikipedia: Betazole
• Wikidata: Q4897378
• NCI Thesaurus Code: C65258
• Pharos Ligand ID: HPVCKCWNWTCD
• Metabolomics Workbench ID: 42667
• ChEMBL ID: CHEMBL1201323
• Mol file: 105-20-4.mol

Synonyms:Ametazole;Betazole;Betazole Dihydrochloride;Betazole Monohydrochloride;Dihydrochloride, Betazole;Histalog;Lilly 96791;Monohydrochloride, Betazole

Chemical Property of Betazole

Chemical Property:

• Vapor Pressure: 0.00303mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.4690 (estimate)
• Boiling Point: 284.1°Cat760mmHg
• PKA: 14.39±0.10(Predicted)
• Flash Point: 150.3°C
• PSA: 54.70000
• Density: 1.14g/cm³
• LogP: 0.61120
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 111.079647300
• Heavy Atom Count: 8
• Complexity: 64.7

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(3-Pyrazolyl)ethanamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NN=C1)CCN
• Therapeutic Function: Diagnostic aid (gastric secretion)

Technology Process of Betazole

There total 4 articles about Betazole 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:

2-(1H-pyrazol-3-yl)acetonitrile (135237-01-3) → betazole (105-20-4)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1021/ja01180a036

Reference yield:

2-(1H-pyrazol-3-yl)acetonitrile (135237-01-3) → bis-[2-(1(2)H-pyrazol-3-yl)-ethyl]-amine + betazole (105-20-4)

Guidance literature:

With ammonia; nickel; at 75 ℃; under 102971 Torr; Hydrogenation;

DOI:10.1021/ja01112a050

Reference yield:

3-(2-hydroxyethyl)-pyrazole (32385-74-3) → betazole (105-20-4)

Guidance literature:

With (S)-1-phenyl-ethylamine; pyridoxal 5'-phosphate; NAD; isopropylamine; flavin adenine dinucleotide; In aq. phosphate buffer; at 30 ℃; under 760.051 Torr; pH=8.0; Reagent/catalyst; Catalytic behavior; Flow reactor; Green chemistry; Enzymatic reaction;

DOI:10.1039/d1gc01095f

upstream raw materials:

4-pyrone

2-(1H-pyrazol-3-yl)acetonitrile

3-(2-hydroxyethyl)-pyrazole

Refernces

• 1、 -. "INDOLE AHR INHIBITORS AND USES THEREOF". Paragraph 00894; 00896. . Retrieved 2018/11/22.