CID 6992323

Base Information

• Chemical Name: CID 6992323
• CAS No.: 1991-87-3
• Molecular Formula: C₁₀H₁₃NO₂
• Molecular Weight: 179.219
• Hs Code.: 29224999
• Mol file: 1991-87-3.mol

Synonyms:

Chemical Property of CID 6992323

Chemical Property:

• Vapor Pressure: 0.000107mmHg at 25°C
• Melting Point: 271 °C(dec.)
• Refractive Index: 1.568
• Boiling Point: 323.5 °C at 760 mmHg
• PKA: 2.23±0.10(Predicted)
• Flash Point: 149.5 °C
• PSA: 63.32000
• Density: 1.165 g/cm³
• LogP: 1.64970
• Storage Temp.: Store at RT.
• Solubility.: Sparingly soluble (0.014 g/L) (25°C).
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

99.5% ^*data from raw suppliers

4-Methyl-L-phenylalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-28

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]
• Isomeric SMILES: CC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+]
• Uses: Used in absorption liquids on a technical scale for removing acid components such as carbon dioxide and hydrogen sulfide from gases. 4-Methyl-L-phenylalanine are used in buffers to maintain the pH of aqueous liquids at a constant level.

Technology Process of CID 6992323

There total 28 articles about CID 6992323 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: 72.0%

(S)-2-Acetylamino-3-p-tolyl-propionic acid (74046-14-3) → 4-methyl-L-phenylalanine (1991-87-3,4599-47-7,7758-37-4,49759-61-7)

Guidance literature:

With Acylase I enzyme from porcine kidney; water; at 24.9 ℃; Rate constant;

DOI:10.1016/S0040-4039(98)00997-6

Reference yield: 46.0%

p-methylphenylalanine (4599-47-7) → 4-methyl-L-phenylalanine (1991-87-3,4599-47-7,7758-37-4,49759-61-7)

Guidance literature:

With sodium hydroxide; oxygen; at 30 ℃; for 43h; pH=7.3; optical yield given as %ee; enantioselective reaction; aq. buffer; Enzymatic reaction;

DOI:10.1016/j.bmcl.2008.12.100

Reference yield:

2-oxo-3-(p-tolyl)propanoic acid (38335-22-7) + 2,2-diphenylglycine (3060-50-2) → benzophenone (119-61-9) + 4-methyl-L-phenylalanine (1991-87-3,4599-47-7,7758-37-4,49759-61-7) + (R)-2-amino-3-(4-methylphenyl)propionic acid

Guidance literature:

With C₃₉H₃₃N₃O₂*2ClH; In methanol; water; at 20 ℃; for 72h; enantioselective reaction;

DOI:10.1016/j.tetlet.2016.09.005

upstream raw materials:

(S)-2-Benzyloxycarbonylamino-3-p-tolyl-propionic acid

N-acetyl-4-methyl-phenylalanine

(S)-2-Acetylamino-3-p-tolyl-propionic acid

3-(4-methylphenyl)-2-oxopropanoic acid

Downstream raw materials:

(2S)-2-(9H-fluorene-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoic acid

(S)-tert-butyl 2-amino-3-(p-tolyl)propanoate

(S)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Refernces

• 1、 Chen, Gang,Zhuang, Zhe,Li, Gen-Cheng,Saint-Denis, Tyler G.,Hsiao, Yi,Joe, Candice L.,Yu, Jin-Quan. "Ligand-Enabled β-C–H Arylation of α-Amino Acids Without Installing Exogenous Directing Groups". supporting information. p. 1506 - 1509. Retrieved 2017/02/05.
• 2、 Chen, Jianfeng,Zhao, Junyu,Gong, Xing,Xu, Dongfang,Zhao, Baoguo. "A new type of chiral-pyridoxamines for catalytic asymmetric transamination of α-keto acids". supporting information. p. 4612 - 4615. Retrieved 2016/09/23.