2-(5-Chloro-1H-indazol-3-YL)acetic acid

Base Information

• Chemical Name: 2-(5-Chloro-1H-indazol-3-YL)acetic acid
• CAS No.: 27328-68-3
• Molecular Formula: C₉H₇ClN₂O₂
• Molecular Weight: 210.62
• Hs Code.: 29339900
• DSSTox Substance ID: DTXSID90499520
• Nikkaji Number: J1.880E
• Wikidata: Q72506891
• Mol file: 27328-68-3.mol

Synonyms:27328-68-3;2-(5-CHLORO-1H-INDAZOL-3-YL)ACETIC ACID;2-(5-chloro-2H-indazol-3-yl)acetic acid;Ethychlozate (free acid);1H-Indazole-3-acetic acid, 5-chloro-;5-Chloro-1H-indazole-3-acetic acid;2-(5-Chloro-1H-indazol-3-yl)aceticacid;SCHEMBL3363383;DTXSID90499520;OIQMRQZOCUNAIN-UHFFFAOYSA-N;MFCD09835467;AKOS015966339;AB53324;CS-W006143;DS-2111;FS-3587;AC-28111;FT-0687968;(5-CHLORO-2H-INDAZOL-3-YL)ACETIC ACID;2-(5-Chloro-1H-indazol-3-yl)acetic acid;Rutiace

Chemical Property of 2-(5-Chloro-1H-indazol-3-YL)acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: approximate 199℃(dec.)
• Boiling Point: 463.9°Cat760mmHg
• PKA: 3.81±0.30(Predicted)
• Flash Point: 234.3°C
• PSA: 65.98000
• Density: 1.566g/cm³
• LogP: 1.84340
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 210.0196052
• Heavy Atom Count: 14
• Complexity: 237

Purity/Quality:

97% ^*data from raw suppliers

2-(5-Chloro-1H-indazol-3-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NNC(=C2C=C1Cl)CC(=O)O
• Uses: 2-(5-Chloro-1H-indazol-3-yl)acetic Acid is a useful reactant for the preparation of indazoleacetic, oxopyridazineacetic, and oxopyridopyridazineacetic acid derivatives.

Technology Process of 2-(5-Chloro-1H-indazol-3-YL)acetic acid

There total 4 articles about 2-(5-Chloro-1H-indazol-3-YL)acetic 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: 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

Reference yield:

5-chloro-2-amino-trans-cinnamic acid → (5-Chloro-1H-indazol-3-yl)acetic acid (27328-68-3)

Guidance literature:

With hydrogenchloride; sodium sulfite; sodium nitrite; In water;

Reference yield:

5-chloro-2-nitrobenzaldehyde (6628-86-0) → (5-Chloro-1H-indazol-3-yl)acetic acid (27328-68-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) formic acid, 2.) ammonium formate, 3.) conc. HCl

2: 89 percent / 1.) 5percent aq. NaOH, 2.) hydrazine hydrate / 2.) Raney nickel / 0.5 h / 80 °C

With hydrogenchloride; sodium hydroxide; formic acid; ammonium formate; hydrazine hydrate; nickel;

DOI:10.1021/jm00090a002

upstream raw materials:

3-amino-3-(3-chloro-6-nitrophenyl)propionic acid

5-chloro-2-nitrobenzaldehyde

Downstream raw materials:

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

C₂₂H₂₀ClN₃O₃S

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