beta-Alanine amide

Base Information

• Chemical Name: beta-Alanine amide
• CAS No.: 4726-85-6
• Molecular Formula: C3H8 N2 O
• Molecular Weight: 88.1093
• Hs Code.: 2924199090
• European Community (EC) Number: 803-875-4
• DSSTox Substance ID: DTXSID10197076
• Nikkaji Number: J83.265K
• Wikidata: Q27124258
• Metabolomics Workbench ID: 58799
• ChEMBL ID: CHEMBL1229081
• Mol file: 4726-85-6.mol

Synonyms:3-aminopropionamide;beta-alanine amide

Chemical Property of beta-Alanine amide

Chemical Property:

• Vapor Pressure: 0.000767mmHg at 25°C
• Boiling Point: 306.5°Cat760mmHg
• Flash Point: 139.2°C
• PSA: 69.11000
• Density: 1.067g/cm³
• LogP: 0.22110
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.063662883
• Heavy Atom Count: 6
• Complexity: 52.8

Purity/Quality:

98.5% ^*data from raw suppliers

3-Aminopropanamide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CN)C(=O)N

Technology Process of beta-Alanine amide

There total 10 articles about beta-Alanine amide 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: 100.0%

acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → β-alaninamide (4726-85-6)

Guidance literature:

With ammonium hydroxide; at 120 ℃; for 1.5h; Microwave irradiation;

DOI:10.1016/j.molcatb.2014.12.009

Reference yield:

2-cyanoethylamine (151-18-8,60585-38-8) → β-alaninamide (4726-85-6) + 3-amino propanoic acid (107-95-9)

Guidance literature:

With nitrilase BjNIT₃₃₉₇ from B_. japonicum strain USDA₁₁₀; water; In aq. phosphate buffer; at 30 ℃; for 8h; pH=7.3; Enzymatic reaction;

DOI:10.1016/j.molcatb.2015.02.007

Reference yield:

Nβ-benzyloxycarbonyl-β-alaninamide (886-64-6) → β-alaninamide (4726-85-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In tetrahydrofuran; methanol; for 1h;

DOI:10.1021/jm00171a026

upstream raw materials:

methyl 3-aminopropanoate

cyanoacetic acid amide

2-propenamide

N^β-benzyloxycarbonyl-β-alaninamide

Downstream raw materials:

Z-N-γ-Aminobutyryl-β-alaninamid

[2-(Benzyloxycarbonyl-{6-[(S)-1-(2-carbamoyl-ethylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-pyridin-2-ylmethyl}-amino)-ethyl]-carbamic acid benzyl ester

1-hippuroyl-L-proline

3-{N^α-[6-({N-[2-(benzyloxycarbonylamino)ethyl]-N-(benzyloxycarbonyl)amino}methyl)-2-pyridylcarbonyl]-L-histidinylamino}propionamide

Refernces

• 1、 Tao, Yanyang,Han, Chao,Wang, Min,Yao, Peiyuan,Yuan, Jing,Feng, Jinhui,Wu, Qiaqing,Zhu, Dunming. "Efficient biosynthesis of β-alanine with a tandem reaction strategy to eliminate amide by-product in the nitrilase-catalyzed hydrolysis". . p. S60 - S67. Retrieved 2018/04/17.
• 2、 Han, Chao,Yao, Peiyuan,Yuan, Jing,Duan, Yitao,Feng, Jinhui,Wang, Min,Wu, Qiaqing,Zhu, Dunming. "Nitrilase-catalyzed hydrolysis of 3-aminopropionitrile at high concentration with a tandem reaction strategy for shifting the reaction to β-alanine formation". . p. 113 - 118. Retrieved 2015/03/18.