2-Azaniumyl-2-phenylbutanoate

Base Information

• Chemical Name: 2-Azaniumyl-2-phenylbutanoate
• CAS No.: 5438-07-3
• Molecular Formula: C10H13 N O2
• Molecular Weight: 179.219
• Hs Code.: 2922499990
• Mol file: 5438-07-3.mol

Synonyms:

Chemical Property of 2-Azaniumyl-2-phenylbutanoate

Chemical Property:

• Vapor Pressure: 0.000231mmHg at 25°C
• Melting Point: 276-280 °C (dec.)(lit.)
• Boiling Point: 312.1°Cat760mmHg
• PKA: 1.99±0.10(Predicted)
• Flash Point: 142.5°C
• PSA: 63.32000
• Density: 1.16g/cm³
• LogP: 2.03550
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly, Heated, Sonicated), Methanol (Slightly, Sonicated), Water (Sligh
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

99% ^*data from raw suppliers

2-Amino-2-phenylbutyric acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C1=CC=CC=C1)(C(=O)[O-])[NH3+]

Technology Process of 2-Azaniumyl-2-phenylbutanoate

There total 10 articles about 2-Azaniumyl-2-phenylbutanoate 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: 73.0%

potassium cyanide + 1-phenylpropylamine (2941-20-0,3082-64-2,3789-59-1,35600-74-9) → 2-amino-2-phenylbutanoic acid (5438-07-3)

Guidance literature:

With hydrogenchloride; D-amino acid oxidase from porcine kidney Y₂₂₈L/R₂₈₃G mutant; nitrilase AY₄₈₇₅₃₃; In water; at 30 ℃; for 4h; pH=9;

DOI:10.1039/c6gc02003h

Reference yield:

→ 2-amino-2-phenylbutanoic acid (5438-07-3)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01345a041 DOI:10.1021/ja01351a028

Reference yield:

methyl Nα-(diphenylmethylene)-DL-phenylglycinate (171181-53-6) → 2-amino-2-phenylbutanoic acid (5438-07-3)

Guidance literature:

Multi-step reaction with 3 steps

1: KH, 18-crown-6 / tetrahydrofuran

2: HCl / 0 °C

3: NaOH / Heating

With hydrogenchloride; sodium hydroxide; 18-crown-6 ether; potassium hydride; In tetrahydrofuran;

DOI:10.1021/jm00022a009

upstream raw materials:

2-amino-2-phenylbutyronitrile

ethyl 2-amino-2-phenylbutanoate hydrochloride

methyl 2-amino-2-phenylbutanoate

methyl N^α-(diphenylmethylene)-DL-phenylglycinate

Downstream raw materials:

3,6-diethyl-3,6-diphenyl-piperazine-2,5-dione

2-dimethylamino-2-phenyl-butyric acid

2-benzoylamino-2-phenyl-butyric acid

5-ethyl-5-phenyl-imidazolidine-2,4-dione