4-Amino-5-bromo-2-methoxybenzoic acid

Base Information

• Chemical Name: 4-Amino-5-bromo-2-methoxybenzoic acid
• CAS No.: 35290-97-2
• Molecular Formula: C8H8BrNO3
• Molecular Weight: 246.06
• Hs Code.: 2922509090
• European Community (EC) Number: 252-491-8
• UNII: SVJ2V07DZM
• DSSTox Substance ID: DTXSID70188783
• Nikkaji Number: J260.572D
• Wikidata: Q83060628
• ChEMBL ID: CHEMBL1705592
• Mol file: 35290-97-2.mol

Synonyms:4-Amino-5-bromo-2-methoxybenzoic acid;35290-97-2;4-amino-5-bromo-2-methoxybenzenecarboxylic acid;Benzoic acid, 4-amino-5-bromo-2-methoxy-;SVJ2V07DZM;EINECS 252-491-8;2-Methoxy-4-amino-5-bromobenzoic acid;4-AMINO-5-BROMO-2-METHOXYBENZENECARBOXYLICACID;5-Bromo-4-amino-2-methoxybenzoic acid;UNII-SVJ2V07DZM;Oprea1_168799;MLS000755304;SCHEMBL866041;CHEMBL1705592;DTXSID70188783;HMS2634O11;HMS3360I04;MFCD02186027;4-Amino-5-bromo-2-methoxybenzoicacid;AKOS005070022;4-AMINO-5-BROMO-O-ANISIC ACID;2-methoxy-4-amino-5-bromo benzoic acid;4-amino-5-bromo-2-methoxy-benzoic acid;NCGC00246541-01;SMR000338181;4-Amino-5-bromo-2-methoxybenzoic acid #;FT-0680220;2R-0683;J-514387;4-amino-5-bromo-2-methoxybenzenecarboxylic acid, AldrichCPR

Chemical Property of 4-Amino-5-bromo-2-methoxybenzoic acid

Chemical Property:

• Vapor Pressure: 5.77E-07mmHg at 25°C
• Melting Point: 186-188°C
• Refractive Index: 1.636
• Boiling Point: 395.5 °C at 760 mmHg
• PKA: 4.36±0.10(Predicted)
• Flash Point: 193 °C
• PSA: 72.55000
• Density: 1.703 g/cm³
• LogP: 2.31930
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.96876
• Heavy Atom Count: 13
• Complexity: 200

Purity/Quality:

97% ^*data from raw suppliers

4-Amino-5-bromo-2-methoxybenzenecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1C(=O)O)Br)N
• Uses: 4-Amino-5-bromo-2-methoxybenzenecarboxylic acid is an impurity of bromopride (B686645), which is an antiemetic.

Technology Process of 4-Amino-5-bromo-2-methoxybenzoic acid

There total 8 articles about 4-Amino-5-bromo-2-methoxybenzoic 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: 82.0%

2-Methoxy-4-cetamino-5-brom-benzoesaeuremethylester (4093-34-9) → 4-amino 5-bromo 2-methoxy benzoic acid (35290-97-2)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 70 ℃;

Reference yield: 70.0%

methyl 4-amino-5-bromo-2-methoxybenzenecarboxylate (111049-68-4) → 4-amino 5-bromo 2-methoxy benzoic acid (35290-97-2)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; methanol; at 50 ℃; for 2h;

DOI:10.1021/jm100060b

Reference yield:

methyl 4-(acetylamino)-o-anisate (4093-29-2) → 4-amino 5-bromo 2-methoxy benzoic acid (35290-97-2)

Guidance literature:

Multi-step reaction with 2 steps

1: N-Bromosuccinimide / N,N-dimethyl-formamide

2: sodium hydroxide / ethanol

With N-Bromosuccinimide; sodium hydroxide; In ethanol; N,N-dimethyl-formamide;

DOI:10.2174/157018012800389386

upstream raw materials:

2-Methoxy-4-cetamino-5-brom-benzoesaeuremethylester

methyl 4-amino-5-bromo-2-methoxybenzenecarboxylate

methyl 4-(acetylamino)-o-anisate

methyl 4-acetamido-2-hydroxybenzoate

Downstream raw materials:

(4-amino-5-bromo-2-methoxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone

Br^(1-)*C₃₀H₃₂BrN₂O₇⁽¹⁺⁾

Br^(1-)*C₃₁H₃₄BrN₂O₇⁽¹⁺⁾

C₁₀H₁₁Br₂NO₃

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