Brassinazole

Base Information

• Chemical Name: Brassinazole
• CAS No.: 224047-41-0
• Deprecated CAS: 280129-83-1
• Molecular Formula: C₁₈H₁₈ClN₃O
• Molecular Weight: 327.813
• Hs Code.: 29339900
• European Community (EC) Number: 678-200-8
• UNII: N9XRW3TF90
• ChEMBL ID: CHEMBL132752
• DSSTox Substance ID: DTXSID1043708
• Metabolomics Workbench ID: 66291
• Wikidata: Q27140358
• Mol file: 224047-41-0.mol

Synonyms:brassinazole

Chemical Property of Brassinazole

Chemical Property:

• Vapor Pressure: 3.41E-12mmHg at 25°C
• Refractive Index: 1.616
• Boiling Point: 533.1oC at 760 mmHg
• PKA: 13.11±0.29(Predicted)
• Flash Point: 276.2oC
• PSA: 50.94000
• Density: 1.22g/cm3
• LogP: 3.62300
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 327.1138399
• Heavy Atom Count: 23
• Complexity: 369

Purity/Quality:

97% ^*data from raw suppliers

Brassinazole ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O
• Uses: Brassinosteroids are a class of phytohormones with essential roles in plant growth and development, including the promotion of stem elongation and cell division. Brassinazole, a triazole derivative, is an inhibitor of brassinosteroid biosynthesis that has been developed in order to probe the myriad functions of brassinosteroids. At 1 μM, it can induce morphological changes, including dwarfism and altered leaf color and curling, in dark-grown Arabidopsis and light-grown cress that are rescued by co-application of a brassinosteroid.

Technology Process of Brassinazole

There total 10 articles about Brassinazole 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: 80.0%

1,2,4-Triazole (288-88-0) + C16H17ClO5S → (2R,3R)-brassinazole (224047-41-0)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 120 ℃;

DOI:10.1039/c7sc01254c

Reference yield: 60.0%

1,2,4-Triazole (288-88-0) + C16H17ClO2 → (2R,3S)-brassinazole (224047-41-0)

Guidance literature:

1,2,4-Triazole; C₁₆H₁₇ClO₂; With ruthenium trichloride; sodium periodate; thionyl chloride; triethylamine;

With sodium hydride; In N,N-dimethyl-formamide;

DOI:10.1039/c7sc01254c

Reference yield:

1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone (58905-26-3) → 4-(4-chloro-phenyl)-2-phenyl-3-[1,2,4]triazol-1-yl-butan-2-ol (224047-41-0)

Guidance literature:

Multi-step reaction with 2 steps

1: NaH / tetrahydrofuran

2: diethyl ether

With sodium hydride; In tetrahydrofuran; diethyl ether;

DOI:10.1016/S0960-894X(99)00008-6

upstream raw materials:

methylmagnesium bromide

3-(4-chloro-phenyl)-1-phenyl-2-[1,2,4]triazol-1-yl-propan-1-one

1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone

α-bromoacetophenone

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