3-Amino-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile

Base Information

• Chemical Name: 3-Amino-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile
• CAS No.: 1050392-15-8
• Molecular Formula: C₁₁H₁₂N₂O
• Molecular Weight: 188.229
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10694797
• Mol file: 1050392-15-8.mol

Synonyms:3-AMINO-3-(4-METHOXYPHENYL)-2-METHYL-2-PROPENENITRILE;SCHEMBL1837474;DTXSID10694797;KDVPKCGRSDZCKH-UHFFFAOYSA-N;AM806125;FT-0770402;3-amino-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile

Chemical Property of 3-Amino-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile

Chemical Property:

• Boiling Point: 405.4±35.0 °C(Predicted)
• PKA: 2.94±0.70(Predicted)
• PSA: 59.04000
• Density: 1.099
• LogP: 2.60878
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.094963011
• Heavy Atom Count: 14
• Complexity: 266

Purity/Quality:

98%min ^*data from raw suppliers

3-Amino-3-(4-methoxyphenyl)-2-methylacrylonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Amino-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile

There total 1 articles about 3-Amino-3-(4-methoxyphenyl)-2-methylprop-2-enenitrile 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:

4-methoxybenzonitrile (874-90-8) + propiononitrile (107-12-0) → C11H12N2O (1050392-15-8)

Guidance literature:

With sodium t-butanolate; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.bmcl.2012.02.003

Reference yield:

C11H12N2O (1050392-15-8) + thioacetamide (62-55-5) → C11H14N2OS (1050392-22-7)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 20 ℃;

DOI:10.1016/j.bmcl.2012.02.003

Reference yield:

C11H12N2O (1050392-15-8) → 3-(4-methoxy-phenyl)-4-methylisothiazol-5-ylamine (1050392-29-4)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / 1,4-dioxane / 20 °C

2: dihydrogen peroxide / methanol / 20 °C

With hydrogenchloride; dihydrogen peroxide; In 1,4-dioxane; methanol;

DOI:10.1016/j.bmcl.2012.02.003

upstream raw materials:

4-methoxybenzonitrile

propiononitrile

Downstream raw materials:

3-(4-methoxy-phenyl)-4-methylisothiazol-5-ylamine

C₁₁H₁₄N₂OS

Refernces