6-Bromobenzo[d]isoxazol-3-amine

Base Information

• Chemical Name: 6-Bromobenzo[d]isoxazol-3-amine
• CAS No.: 177995-39-0
• Molecular Formula: C7H5 Br N2 O
• Molecular Weight: 213.033
• Hs Code.: 2934999090
• European Community (EC) Number: 864-227-4
• DSSTox Substance ID: DTXSID70442433
• Nikkaji Number: J1.130.618G
• Wikidata: Q72451674
• Mol file: 177995-39-0.mol

Synonyms:6-bromobenzo[d]isoxazol-3-amine;177995-39-0;6-Bromobenzo[d]isoxazol-3-ylamine;6-bromo-1,2-benzoxazol-3-amine;6-Bromo-benzo[d]isoxazol-3-ylamine;1,2-BENZISOXAZOL-3-AMINE, 6-BROMO-;MFCD09788587;SCHEMBL1942334;DTXSID70442433;CNLHHYURQCSYLB-UHFFFAOYSA-N;6-bromo-1,2-benzisoxazol-3-amine;BCP07722;6-Bromo-1,2-benzisoxazole-3-amine;AR2135;LT0072;AKOS015835979;CS-W005980;FS-1014;MB07663;6-Bromobenzo[d]isoxazol-3-amine, 99%;AM803371;6-bromobenzo[d]isoxazol-3-amine, AldrichCPR;FT-0649434;EN300-4263653;A848157;J-518422;Z1269208232;6-Bromobenzo[d]isoxazol-3-amine

Chemical Property of 6-Bromobenzo[d]isoxazol-3-amine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.716
• Boiling Point: 371.101°C at 760 mmHg
• PKA: 0.72±0.30(Predicted)
• Flash Point: 178.236°C
• PSA: 52.05000
• Density: 1.805g/cm³
• LogP: 2.75370
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 211.95853
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

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

6-Bromobenzo[D]isoxazol-3-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)ON=C2N
• Uses: 6-Bromobenzo[D]Isoxazol-3-Amine is a useful research reagent for organic synthesis.

Technology Process of 6-Bromobenzo[d]isoxazol-3-amine

There total 6 articles about 6-Bromobenzo[d]isoxazol-3-amine 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: 70.0%

acetylhydroxamic acid (546-88-3) + 4-bromo-6-fluorobenzonitrile (105942-08-3) → 6-bromo-3-amino-1,2-benzisoxazole (177995-39-0)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide;

DOI:10.1016/0040-4039(96)00425-X

Reference yield:

C42H23BrF34N2O3 → bis(4-(3-(perfluorooctyl)propoxy)phenyl)methanone + 6-bromo-3-amino-1,2-benzisoxazole (177995-39-0)

Guidance literature:

With hydrogenchloride; trifluoroacetic acid; In water; at 95 ℃; for 0.133333h; Microwave irradiation;

DOI:10.1039/c3gc36966h

Reference yield:

4-bromo-6-fluorobenzonitrile (105942-08-3) → 6-bromo-3-amino-1,2-benzisoxazole (177995-39-0)

Guidance literature:

4-bromo-6-fluorobenzonitrile; With potassium tert-butylate; acetone oxime;

With hydrogenchloride; In ethanol; Heating;

DOI:10.1016/S0040-4039(02)02095-6

upstream raw materials:

acetylhydroxamic acid

4-bromo-6-fluorobenzonitrile

5-Bromo-2-fluoro-benzonitrile

Downstream raw materials:

(S)-tert-butyl 2-(5-(4-(3-aminobenzo[d]isoxazol-6-yl)phenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

hydroxybenzamidine

(6-bromo-benzo[d]isoxazol-3-yl)-(4-tert-butyl-benzyl)-amine

Refernces

• 1、 -. "COMPOUNDS". Page/Page column 99. . Retrieved 2020/01/11.
• 2、 -. "COMBINATION OF KINASE INHIBITORS AND USES THEREOF". Paragraph 00502. . Retrieved 2014/10/04.