1-(3,4-Dimethoxyphenyl)-3-methoxy-3-oxopropan-1-aminium

Base Information

• Chemical Name: 1-(3,4-Dimethoxyphenyl)-3-methoxy-3-oxopropan-1-aminium
• CAS No.: 54503-20-7
• Molecular Formula: C12H18NO4+
• Molecular Weight: 239.271
• Hs Code.: 2922509090
• DSSTox Substance ID: DTXSID80969702
• Wikidata: Q82952724
• Mol file: 54503-20-7.mol

Synonyms:DTXSID80969702;1-(3,4-Dimethoxyphenyl)-3-methoxy-3-oxopropan-1-aminium

Chemical Property of 1-(3,4-Dimethoxyphenyl)-3-methoxy-3-oxopropan-1-aminium

Chemical Property:

• Vapor Pressure: 2.44E-05mmHg at 25°C
• Boiling Point: 359°C at 760 mmHg
• PKA: 7.82±0.10(Predicted)
• Flash Point: 153.2°C
• PSA: 70.78000
• Density: 1.133±0.06 g/cm3(Predicted)
• LogP: 2.76900
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 240.12358306
• Heavy Atom Count: 17
• Complexity: 247

Purity/Quality:

98%Min ^*data from raw suppliers

3-Amino-3-(3,4-dimethoxy-phenyl)-propionic acidmethyl ester hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(CC(=O)OC)[NH3+])OC
• Isomeric SMILES: COC1=C(C=C(C=C1)[C@@H](CC(=O)OC)[NH3+])OC

Technology Process of 1-(3,4-Dimethoxyphenyl)-3-methoxy-3-oxopropan-1-aminium

There total 3 articles about 1-(3,4-Dimethoxyphenyl)-3-methoxy-3-oxopropan-1-aminium 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%

methanol (67-56-1) + 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid (34840-85-2,54160-62-2,34841-09-3,54160-63-3) → methyl 3-amino-3-(3,4-dimethoxyphenyl)propionate (54503-20-7)

Guidance literature:

With toluene-4-sulfonic acid; for 24h; Reflux;

DOI:10.1039/c2cc31281f

Reference yield: 81.0%

3-amino-3-(3,4-dimethoxyphenyl)propanoic acid (34840-85-2,54160-62-2,34841-09-3,54160-63-3) + acetyl chloride (75-36-5) → methyl 3-amino-3-(3,4-dimethoxyphenyl)propionate (54503-20-7)

Guidance literature:

With sodium carbonate; In methanol; dichloromethane; water;

Reference yield:

→ methyl 3-amino-3-(3,4-dimethoxyphenyl)propionate (54503-20-7)

Guidance literature:

upstream raw materials:

methanol

3-amino-3-(3,4-dimethoxyphenyl)propanoic acid

acetyl chloride

Downstream raw materials:

(R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid

(R)-3-amino-3-(3,4-dihydroxyphenyl)propanoic acid hydrochloride

3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol

tert-butyl (1-(3,4-dimethoxyphenyl)-3-hydroxypropyl)carbamate