2-Amino-3-(4-bromo-3-hydroxyisoxazol-5-YL)propanoic acid

Base Information

• Chemical Name: 2-Amino-3-(4-bromo-3-hydroxyisoxazol-5-YL)propanoic acid
• CAS No.: 77006-30-5
• Molecular Formula: C₆H₇BrN₂O₄
• Molecular Weight: 251.037
• Hs Code.: 2934999090
• European Community (EC) Number: 636-111-1
• DSSTox Substance ID: DTXSID30991699
• Nikkaji Number: J511.242G
• Wikidata: Q27458524
• Pharos Ligand ID: VSHZPSHZTDUR
• ChEMBL ID: CHEMBL73698
• Mol file: 77006-30-5.mol

Synonyms:77006-30-5;2-AMINO-3-(4-BROMO-3-HYDROXYISOXAZOL-5-YL)PROPANOIC ACID;71366-32-0;(RS)-4-Bromo-homo-ibotenic acid;CHEMBL73698;2-amino-3-(4-bromo-3-oxo-1,2-oxazol-5-yl)propanoic acid;2-AMINO-3-(4-BROMO-3-HYDROXYISOXAZOL-5-YL)PROPANOICACID;Br-HIBO,(S);(+/-)-4-Bromohomoibotenic acid;Bromohomoibotenic acid;SCHEMBL5280594;SCHEMBL13957643;DTXSID30991699;BDBM50017244;AB44069;(+/-)-4-Bromohomoibotenic acid, solid;3-(4-Bromo-3-hydroxy-1,2-oxazol-5-yl)alanine;Q27458524;2-Amino-3-(4-bromo-3-hydroxy-isoxazol-5-yl)-propionic acid;(R,S)-2-amino-3-(4-bromo-3-hydroxy-5-isoxazolyl)propionic acid;2-amino-3-(4-bromo-3-oxo-2,3-dihydroisoxazol-5-yl)propanoic acid;2-AMINO-3-(4-BROMO-3-HYDROXY-1,2-OXAZOL-5-YL)PROPANOIC ACID

Chemical Property of 2-Amino-3-(4-bromo-3-hydroxyisoxazol-5-YL)propanoic acid

Chemical Property:

• PKA: 2.26±0.10(Predicted)
• PSA: 109.58000
• Density: 1.950±0.06 g/cm3(Predicted)
• LogP: 0.79740
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: -2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.95892
• Heavy Atom Count: 13
• Complexity: 288

Purity/Quality:

98%min ^*data from raw suppliers

(RS)-4-Bromo-homo-ibotenicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C1=C(C(=O)NO1)Br)C(C(=O)O)N

Technology Process of 2-Amino-3-(4-bromo-3-hydroxyisoxazol-5-YL)propanoic acid

There total 2 articles about 2-Amino-3-(4-bromo-3-hydroxyisoxazol-5-YL)propanoic acid 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: 45.0%

diethyl acetamido<(4-bromo-3-methoxyisoxazol-5-yl)methyl>malonate (71366-31-9) → 4-Br-Homo-IBO (77006-30-5)

Guidance literature:

With hydrogen bromide; triethylamine; In ethanol; water; for 0.333333h; Heating;

Reference yield:

diethyl acetamido-(3-methoxyisoxazol-5-ylmethyl)malonate (71366-30-8) → 4-Br-Homo-IBO (77006-30-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / bromine / 6 h / Ambient temperature

2: 45 percent / HBr, Et₃N / H₂O; ethanol / 0.33 h / Heating

With hydrogen bromide; bromine; triethylamine; In ethanol; water;

upstream raw materials:

diethyl acetamido<(4-bromo-3-methoxyisoxazol-5-yl)methyl>malonate

diethyl acetamido-(3-methoxyisoxazol-5-ylmethyl)malonate