2-(N-benzyl-N-methylamino)ethyl 3-amino-2-butenoate

Base Information

• Chemical Name: 2-(N-benzyl-N-methylamino)ethyl 3-amino-2-butenoate
• CAS No.: 54527-73-0
• Molecular Formula: C14H20N2O2
• Molecular Weight: 248.325
• Hs Code.: 2924299090
• European Community (EC) Number: 405-350-1
• Nikkaji Number: J1.475.076B
• Mol file: 54527-73-0.mol

Synonyms:2-(N-METHYLBENZYLAMINO)ETHYL 3-AMINOBUT-2-ENOATE;54527-73-0;EC 405-350-1;2-(N-benzyl-N-methylamino)ethyl 3-amino-2-butenoate;2-(N-benzyl-N-methylamino)ethyl 3-aminocrotonate;SCHEMBL3854469;UECDKJVOYBYWQP-BENRWUELSA-N;2 -(N-benzyl-N-methylamino)ethyl3-aminocrotonate;2-(N-benzyl-N-methylamino)-ethyl 3-aminocrotonate

Chemical Property of 2-(N-benzyl-N-methylamino)ethyl 3-amino-2-butenoate

Chemical Property:

• Melting Point: 59-61 °C
• Boiling Point: 382.5±27.0 °C(Predicted)
• PKA: 7.25±0.50(Predicted)
• PSA: 55.56000
• Density: 1.083±0.06 g/cm3(Predicted)
• LogP: 2.22440
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 248.152477885
• Heavy Atom Count: 18
• Complexity: 284

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xi,N
• Statements: 43-51/53
• Safety Statements: 24-37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)OCCN(C)CC1=CC=CC=C1)N
• Isomeric SMILES: C/C(=C/C(=O)OCCN(C)CC1=CC=CC=C1)/N

Technology Process of 2-(N-benzyl-N-methylamino)ethyl 3-amino-2-butenoate

There total 3 articles about 2-(N-benzyl-N-methylamino)ethyl 3-amino-2-butenoate 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:

acetoacetic acid [2-(N-methyl-N-benzylamino)-ethyl]-ester (54527-65-0) → 2-(N-benzyl-N-methylamino)-ethyl 3-aminocrotonate (54527-73-0)

Guidance literature:

With ammonia; In ethanol;

DOI:10.1016/0223-5234(91)90132-7

Reference yield:

acetoacetic acid [2-(N-methyl-N-benzylamino)-ethyl]-ester (54527-65-0) → 2-ethyl 3-aminocrotonate (54527-73-0)

Guidance literature:

With ammonia; In methanol;

DOI:10.1248/cpb.27.1426

Reference yield:

2-(N-benzyl-N-methyl)amino-1-ethanol (101-98-4) → 2-ethyl 3-aminocrotonate (54527-73-0)

Guidance literature:

Multi-step reaction with 2 steps

2: NH₃ / methanol

With ammonia; In methanol;

DOI:10.1248/cpb.27.1426

upstream raw materials:

acetoacetic acid [2-(N-methyl-N-benzylamino)-ethyl]-ester

2-(N-benzyl-N-methyl)amino-1-ethanol

Downstream raw materials:

5-(Dimethoxy-phosphoryl)-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3-carboxylic acid 2-(benzyl-methyl-amino)-ethyl ester

2-(N-benzyl-N-methylamino)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-oxo-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydropyridine-3-carboxylate

4-(2,3-Dichloro-phenyl)-5-(5,5-dimethyl-2-oxo-2λ⁵-[1,3,2]dioxaphosphinan-2-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3-carboxylic acid 2-(benzyl-methyl-amino)-ethyl ester

2-(N-benzyl-N-methylamino)ethyl 2,6-dimethyl-5-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinan-2-yl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate