Methyl 3-amino-4-(propan-2-yl)benzoate

Base Information

• Chemical Name: Methyl 3-amino-4-(propan-2-yl)benzoate
• CAS No.: 24830-44-2
• Molecular Formula: C11H15NO2
• Molecular Weight: 193.24200
• European Community (EC) Number: 873-606-3
• DSSTox Substance ID: DTXSID00539441
• Nikkaji Number: J88.301H
• Wikidata: Q82415194
• Mol file: 24830-44-2.mol

Synonyms:24830-44-2;methyl 3-amino-4-(propan-2-yl)benzoate;methyl 3-amino-4-isopropylbenzoate;3-Amino-4-isopropylbenzoic acid methyl ester;methyl 3-amino-4-propan-2-ylbenzoate;SCHEMBL13958157;DTXSID00539441;methyl3-amino-4-isopropylbenzoate;GS2807;AKOS022644362;EN300-156814;G53074;Z1262627938

Chemical Property of Methyl 3-amino-4-(propan-2-yl)benzoate

Chemical Property:

• Melting Point: 50-51 °C
• Boiling Point: 322.3±22.0 °C(Predicted)
• PKA: 3.28±0.10(Predicted)
• PSA: 52.32000
• Density: 1.075±0.06 g/cm3(Predicted)
• LogP: 2.76000
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.110278721
• Heavy Atom Count: 14
• Complexity: 204

Purity/Quality:

99% ^*data from raw suppliers

methyl3-amino-4-(propan-2-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C=C(C=C1)C(=O)OC)N

Technology Process of Methyl 3-amino-4-(propan-2-yl)benzoate

There total 3 articles about Methyl 3-amino-4-(propan-2-yl)benzoate 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: 91.0%

→ methyl 3-amino-4-isopropylbenzoate (24830-44-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; ethyl acetate; at 20 - 24 ℃;

Reference yield:

4-isopropyl-3-nitro-benzoic acid methyl ester (99856-00-5) → methyl 3-amino-4-isopropylbenzoate (24830-44-2)

Guidance literature:

With hydrogen; platinum(IV) oxide; In methanol; at 25 ℃; for 20h; under 735.5 Torr;

Reference yield:

→ methyl 3-amino-4-isopropylbenzoate (24830-44-2)

Guidance literature:

With hydrogenchloride; tin;

upstream raw materials:

4-isopropyl-3-nitro-benzoic acid methyl ester

Downstream raw materials:

methyl 3-iodo-4-isopropylbenzoate

C₁₁H₁₃N₃O₂

3-iodo-4-isopropylbenzoic acid

4-Isopropyl-3-(2-oxo-azetidin-1-yl)-benzoic acid methyl ester