CID 53424796

Base Information

• Chemical Name: CID 53424796
• CAS No.: 50899-10-0
• Molecular Formula: C7H13 N O3
• Molecular Weight: 159.185
• Hs Code.: 2922509090
• European Community (EC) Number: 610-582-3
• DSSTox Substance ID: DTXSID10698614
• Mol file: 50899-10-0.mol

Synonyms:2-methoxyethyl 3-aminobut-2-enoate;50899-10-0;DTXSID10698614

Chemical Property of CID 53424796

Chemical Property:

• Vapor Pressure: 0.013mmHg at 25°C
• Boiling Point: 259.4°C at 760 mmHg
• PKA: 5.25±0.70(Predicted)
• Flash Point: 116.5°C
• PSA: 61.55000
• Density: 1.054g/cm³
• LogP: 0.39120
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 159.08954328
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

≥99.0% ^*data from raw suppliers

2-METHOXYETHYL-4-AMINOCROTONATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)OCCOC)N
• Uses: 2-Methoxyethyl β-aminocrotonate is an intermediate in the preparation of O-Desisopropyl-O-methoxyethyl Nimodipine(D290165) which is an impurity in the synthesis of Nimodipine (A dihydropyridine calcium channel blocker. It is used as a vasodilator (cerebral). Nimodipine USP Related Compound B.

Technology Process of CID 53424796

There total 1 articles about CID 53424796 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:

2-methoxyethyl-3-oxobutanoate (22502-03-0) → methoxyethyl 3-amino-2-butenoate (50899-10-0)

Guidance literature:

With ammonium hydroxide; In methanol; water; for 16h; Heating;

DOI:10.1248/cpb.37.2117

Reference yield: 85.7%

3-nitro-benzaldehyde (99-61-6) + 2-cyanoethylacetoacetate (65193-87-5) + methoxyethyl 3-amino-2-butenoate (50899-10-0) → J-6-163 (75130-29-9,118934-79-5,118934-80-8)

Guidance literature:

In isopropyl alcohol; for 8h; Concentration; Reflux;

Reference yield: 76.0%

3-nitro-benzaldehyde (99-61-6) + (1,1,3-trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)methyl acetylacetate (113658-93-8) + methoxyethyl 3-amino-2-butenoate (50899-10-0) → 2,6-Dimethyl-5-(2-methoxyethoxycarbonyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid-N-(1,2-benzisothiazolyl-3-(2H)one-1,1-dioxide)-methylester (136941-48-5)

Guidance literature:

In isopropyl alcohol;

upstream raw materials:

2-methoxyethyl-3-oxobutanoate

Downstream raw materials:

2-(4-benzhydryl-1-piperazinyl)ethyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

2-Chloro-6-methyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 5-(2-methoxy-ethyl) ester 3-methyl ester

2-hydroxy-3-methoxycarbonyl-5-(2-methoxyethyl)oxycarbonyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine

2,6-Dimethyl-5-(2-methoxyethoxycarbonyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid-3-[N-(1,2-benzisothiazolyl-3(2H)one-1,1-dioxide)]-propylester

Refernces