3-Aminobut-2-enoic acid

Base Information

• Chemical Name: 3-Aminobut-2-enoic acid
• CAS No.: 21112-45-8
• Molecular Formula: C4H7NO2
• Molecular Weight: 101.105
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID80696501
• Mol file: 21112-45-8.mol

Synonyms:3-Amino-2-butenoic acid;3-AMINOBUT-2-ENOIC ACID;DTXSID80696501

Chemical Property of 3-Aminobut-2-enoic acid

Chemical Property:

• Melting Point: 70-71 °C(Solv: methanol (67-56-1))
• Boiling Point: 232.7±23.0 °C(Predicted)
• PKA: 2.56±0.33(Predicted)
• PSA: 63.32000
• Density: 1.171±0.06 g/cm3(Predicted)
• LogP: 0.63380
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 101.047678466
• Heavy Atom Count: 7
• Complexity: 106

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)O)N

Technology Process of 3-Aminobut-2-enoic acid

There total 1 articles about 3-Aminobut-2-enoic acid 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:

→ 3-aminocrotonate (21112-45-8)

Guidance literature:

Acetessigester, NH3;

Reference yield: 77.0%

3-aminocrotonate (21112-45-8) + 2-[(2-nitrophenyl)methylene]-3-oxobutanoic acid,ethyl ester (104765-28-8) → ethyl 2,2-ethylenedioxypropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (86780-88-3)

Guidance literature:

In ethanol;

Reference yield:

3-aminocrotonate (21112-45-8) + formamide (77287-34-4,77287-35-5,60100-09-6) → 6-methyl-3H-pyrimidin-4-one (3524-87-6,156647-95-9)

Guidance literature:

at 120 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.1c02819

Downstream raw materials:

ethyl 2,2-ethylenedioxypropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

6-methyl-3H-pyrimidin-4-one