CID 6950282

Base Information

• Chemical Name: CID 6950282
• CAS No.: 93939-74-3
• Molecular Formula: C8H8FNO2
• Molecular Weight: 169.155
• Hs Code.: 29224985
• Mol file: 93939-74-3.mol

Synonyms:

Chemical Property of CID 6950282

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Melting Point: ≥300 °C
• Boiling Point: 289.9 °C at 760 mmHg
• PKA: 1.90±0.10(Predicted)
• Flash Point: 129 °C
• PSA: 63.32000
• Density: 1.347 g/cm³
• LogP: 1.61040
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: -1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 169.05390666
• Heavy Atom Count: 12
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

(R)-4-Fluorophenylglycine ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C(=O)[O-])[NH3+])F
• Isomeric SMILES: C1=CC(=CC=C1[C@H](C(=O)[O-])[NH3+])F

Technology Process of CID 6950282

There total 14 articles about CID 6950282 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: 93.6%

potassium cyanide + 4-fluorobenzaldehyde (459-57-4) → (R)-2-(4-fluorophenyl)glycine (93939-74-3)

Guidance literature:

With nitrilase AY₄₈₇₅₃₃; In aq. acetate buffer; at 20 ℃; for 1h; pH=8; enantioselective reaction; Enzymatic reaction;

DOI:10.1002/cctc.201801254

Reference yield: 81.0%

(-)-N-phenylacetyl-p-fluorophenylglycine (54630-90-9) → (R)-2-(4-fluorophenyl)glycine (93939-74-3)

Guidance literature:

With water; E_. coli penicillin acylase; pH 7.6-7.7;

Reference yield: 52.0%

4-fluoromandelic acid (32222-45-0,52923-25-8,52950-15-9,395-33-5) → (R)-2-(4-fluorophenyl)glycine (93939-74-3)

Guidance literature:

With D-glucose; ammonia; ammonium chloride; In aq. phosphate buffer; at 30 ℃; for 24h; pH=8; enantioselective reaction; Microbiological reaction; Green chemistry; Enzymatic reaction;

DOI:10.1002/adsc.201700956

upstream raw materials:

(3R,5S,6R)-2,3,5,6-Tetrahydro-3-(p-fluorophenyl)-5,6-diphenyl-1,4-oxazin-2-one

(-)-N-phenylacetyl-p-fluorophenylglycine

(2RS)-N-(p-fluorophenyl)glycine

2-amino-2-(4-fluorophenyl)acetonitrile

Downstream raw materials:

C₁₀H₁₂FNO₂

C₂₃H₁₈FNO₄

Refernces

• 1、 Zhou, Yi,Wu, Shuke,Li, Zhi. "One-Pot Enantioselective Synthesis of d-Phenylglycines from Racemic Mandelic Acids, Styrenes, or Biobased l-Phenylalanine via Cascade Biocatalysis". supporting information. p. 4305 - 4316. Retrieved 2017/11/21.
• 2、 -. "Nitrilases, nucleic acids encoding them and methods for making and using them". Page/Page column 89; 90. . Retrieved 2016/01/09.