Methyl 4-Amino-3-iodo-5-methylbenzoate

Base Information

• Chemical Name: Methyl 4-Amino-3-iodo-5-methylbenzoate
• CAS No.: 180624-11-7
• Molecular Formula: C9H10INO2
• Molecular Weight: 291.088
• DSSTox Substance ID: DTXSID80441194
• Wikidata: Q82257845
• Mol file: 180624-11-7.mol

Synonyms:Methyl 4-Amino-3-iodo-5-methylbenzoate;180624-11-7;SCHEMBL18301336;DTXSID80441194;MFCD10703532;FD10733;Methyl4-Amino-3-iodo-5-methylbenzoate;SB82161;CS-0343370;FT-0714871

Chemical Property of Methyl 4-Amino-3-iodo-5-methylbenzoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 383.695°C at 760 mmHg
• PKA: 0.26±0.10(Predicted)
• Flash Point: 185.853°C
• PSA: 52.32000
• Density: 1.733g/cm³
• LogP: 2.54960
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 290.97563
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

99%, ^*data from raw suppliers

Methyl 4-amino-3-iodo-5-methylbenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1N)I)C(=O)OC

Technology Process of Methyl 4-Amino-3-iodo-5-methylbenzoate

There total 2 articles about Methyl 4-Amino-3-iodo-5-methylbenzoate 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: 99.0%

methyl 4-amino-3-methylbenzoate (18595-14-7) → methyl 4-amino-3-iodo-5-methyl-benzoate (180624-11-7)

Guidance literature:

With trifluorormethanesulfonic acid; [bis(pyridine)iodine]⁺ tetrafluoroborate; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1021/jo952119+

Reference yield:

4-amino 3-methylbenzoic acid (2486-70-6) → methyl 4-amino-3-iodo-5-methyl-benzoate (180624-11-7)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / 2 h / 20 °C

2: 99 percent / bis(pyridine)iodonium(I) tetrafluoroborate; CF₃SO₃H / CH₂Cl₂ / 16 h / 20 °C

With thionyl chloride; trifluorormethanesulfonic acid; [bis(pyridine)iodine]⁺ tetrafluoroborate; In dichloromethane; 1: Esterification / 2: Iodination;

DOI:10.1021/jo952119+

Reference yield: 90.0%

methyl 4-amino-3-iodo-5-methyl-benzoate (180624-11-7) + trimethylsilylacetylene (1066-54-2) → methyl 4-amino-5-methyl-3-[2-(trimethylsilyl)ethynyl]benzoate (180624-22-0)

Guidance literature:

With triethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; at 0 - 20 ℃; for 3h;

DOI:10.1021/jo952119+

upstream raw materials:

methyl 4-amino-3-methylbenzoate

4-amino 3-methylbenzoic acid

Downstream raw materials:

methyl 4-amino-5-methyl-3-[2-(trimethylsilyl)ethynyl]benzoate

7-methyl-1H-indole

7-methyl-1H-indole-5-carboxylic acid methyl ester

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