3-Amino-3-(5-chloro-2-nitrophenyl)propanoic acid

Base Information

• Chemical Name: 3-Amino-3-(5-chloro-2-nitrophenyl)propanoic acid
• CAS No.: 63235-32-5
• Molecular Formula: C9H9ClN2O4
• Molecular Weight: 244.63
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID60576635
• Nikkaji Number: J27.573E
• Mol file: 63235-32-5.mol

Synonyms:63235-32-5;3-amino-3-(5-chloro-2-nitrophenyl)propanoic acid;SCHEMBL1534292;DTXSID60576635;LTTNYUZITGAANH-UHFFFAOYSA-N;MFCD03002541;SY275304

Chemical Property of 3-Amino-3-(5-chloro-2-nitrophenyl)propanoic acid

Chemical Property:

• Boiling Point: 441.3±45.0 °C(Predicted)
• PKA: 3.41±0.10(Predicted)
• PSA: 109.14000
• Density: 1.513±0.06 g/cm3(Predicted)
• LogP: 2.94620
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 244.0250845
• Heavy Atom Count: 16
• Complexity: 281

Purity/Quality:

3-Amino-3-(5-chloro-2-nitro-phenyl)-propionicacid 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(CC(=O)O)N)[N+](=O)[O-]

Technology Process of 3-Amino-3-(5-chloro-2-nitrophenyl)propanoic acid

There total 2 articles about 3-Amino-3-(5-chloro-2-nitrophenyl)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:

5-chloro-2-nitrobenzaldehyde (6628-86-0) → 3-amino-3-(3-chloro-6-nitrophenyl)propionic acid (63235-32-5)

Guidance literature:

With hydrogenchloride; sodium hydroxide; formic acid; malonic acid; ammonium formate; In water;

Reference yield:

malonic acid (141-82-2) + 5-chloro-2-nitrobenzaldehyde (6628-86-0) → 3-amino-3-(3-chloro-6-nitrophenyl)propionic acid (63235-32-5)

Guidance literature:

With hydrogenchloride; formic acid; ammonium formate; Yield given. Multistep reaction;

DOI:10.1021/jm00090a002

Reference yield: 89.0%

3-amino-3-(3-chloro-6-nitrophenyl)propionic acid (63235-32-5) → (5-Chloro-1H-indazol-3-yl)acetic acid (27328-68-3)

Guidance literature:

With sodium hydroxide; hydrazine hydrate; nickel; at 80 ℃; for 0.5h;

DOI:10.1021/jm00090a002

upstream raw materials:

malonic acid

5-chloro-2-nitrobenzaldehyde

Downstream raw materials:

(5-Chloro-1H-indazol-3-yl)acetic acid

ethyl 5-chloro-1H-indazol-3-ylacetate

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