[(Tert-butoxycarbonyl)amino](2-fluorophenyl)acetic acid

Base Information

• Chemical Name: [(Tert-butoxycarbonyl)amino](2-fluorophenyl)acetic acid
• CAS No.: 161330-30-9
• Molecular Formula: C13H16 F N O4
• Molecular Weight: 269.273
• Hs Code.: 2924190090
• European Community (EC) Number: 810-588-8
• DSSTox Substance ID: DTXSID10464831
• Nikkaji Number: J1.904.810A
• Mol file: 161330-30-9.mol

Synonyms:161330-30-9;[(tert-butoxycarbonyl)amino](2-fluorophenyl)acetic acid;Boc-2-fluoro-DL-phenylglycine;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic Acid;2-((tert-Butoxycarbonyl)amino)-2-(2-fluorophenyl)acetic acid;1021948-15-1;344551-32-2;2-Fluorophenylglycine-N-Boc protected;SCHEMBL8511514;DTXSID10464831;MFCD02682469;AKOS005363001;AB32732;AB32733;BS-21625;alpha-(Boc-amino)-2-fluorobenzeneacetic acid;CS-0088432;E77978;EN300-1071912;tert-Butoxycarbonylamino-(2-fluorophenyl)acetic acid;Z1200998407;2-tert-butyloxycarbonylamino-2-(2-fluorophenyl)acetic acid;2-(tert-Butyloxycarbonylamino)-2-(2-fluorophenyl)acetic acid;2-Fluorophenylglycine-N-Boc protected (Boc-DL-Phg(2-F)-OH);2-{[(tert-butoxy)carbonyl]amino}-2-(2-fluorophenyl)acetic acid;(2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(2-FLUOROPHENYL)ACETIC ACID;(2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(2-FLUOROPHENYL)ACETIC ACID;Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-;Benzeneacetic acid,a-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-

Chemical Property of [(Tert-butoxycarbonyl)amino](2-fluorophenyl)acetic acid

Chemical Property:

• Vapor Pressure: 3.1E-07mmHg at 25°C
• Boiling Point: 403.5oC at 760 mmHg
• PKA: 3.23±0.10(Predicted)
• Flash Point: 197.8oC
• PSA: 75.63000
• Density: 1.242g/cm3
• LogP: 2.86700
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 269.10633615
• Heavy Atom Count: 19
• Complexity: 340

Purity/Quality:

97% ^*data from raw suppliers

a-(Boc-amino)-2-fluorobenzeneaceticacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(C1=CC=CC=C1F)C(=O)O

Technology Process of [(Tert-butoxycarbonyl)amino](2-fluorophenyl)acetic acid

There total 6 articles about [(Tert-butoxycarbonyl)amino](2-fluorophenyl)acetic 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: 100.0%

di-tert-butyl dicarbonate (24424-99-5) + (+/-)-2-amino-2'-fluorophenylacetic acid (84145-28-8,138751-03-8,2343-27-3) → 2-((tert-butoxycarbonyl)amino)-2-(2-fluorophenyl)acetic acid (161330-30-9)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; water; at 20 ℃; for 0.5h;

DOI:10.1016/S0040-4020(03)00553-2

Reference yield: 69.0%

carbon dioxide (124-38-9,18923-20-1) + N-(tert-butoxycarbonyl)-α-(phenylsulfonyl)-2-fluorobenzylamine (1174761-19-3) → 2-((tert-butoxycarbonyl)amino)-2-(2-fluorophenyl)acetic acid (161330-30-9)

Guidance literature:

With tetrabutyl ammonium fluoride; In N,N-dimethyl-formamide; at 0 ℃; under 760.051 Torr; Electrochemical reaction;

DOI:10.1021/acs.joc.1c01516

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + N-(tert-butoxycarbonyl)-α-(tributylstannyl)-2-fluorobenzylamine (1358791-63-5) → 2-((tert-butoxycarbonyl)amino)-2-(2-fluorophenyl)acetic acid (161330-30-9)

Guidance literature:

carbon dioxide; N-(tert-butoxycarbonyl)-α-(tributylstannyl)-2-fluorobenzylamine; With cesium fluoride; In N,N-dimethyl-formamide; at 100 ℃; for 3h; under 7500.75 Torr; Autoclave;

With hydrogenchloride; In diethyl ether; water; N,N-dimethyl-formamide; at 0 ℃; pH=2; Inert atmosphere;

DOI:10.1021/jo202597p

upstream raw materials:

di-tert-butyl dicarbonate

(+/-)-2-amino-2'-fluorophenylacetic acid

carbon dioxide

N-(tert-butoxycarbonyl)-α-(phenylsulfonyl)-2-fluorobenzylamine

Downstream raw materials:

methyl 2-((tert-butoxycarbonyl)amino)-2-(2-fluorophenyl)acetate

(3R)-3-(2-(tert-butoxycarbonylamino)-2-(2-fluorophenyl)acetoxy)-1-(2-oxo-2-phenylethyl)-1-azoniabicyclo[2.2.2]octane bromide

(R)-quinuclidin-3-yl 2-(tert-butoxycarbonylamino)-2-(2-fluorophenyl)acetate