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107622-80-0

107622-80-0 Structure

107622-80-0 Structure
IdentificationMore
[Name]

4-PHENOXYBENZYLAMINE
[CAS]

107622-80-0
[Synonyms]

4-PHENOXYBENZYLAMINE
(4-PHENOXYPHENYL)METHYLAMINE
AKOS B022085
ART-CHEM-BB B022085
RARECHEM AL BW 0345
[Molecular Formula]

C13H13NO
[MDL Number]

MFCD01310836
[Molecular Weight]

199.25
[MOL File]

107622-80-0.mol
Chemical PropertiesBack Directory
[Boiling point ]

138°C 5mm
[density ]

1,12 g/cm3
[refractive index ]

1.59
[Fp ]

150℃
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[solubility ]

Soluble in DMSO
[form ]

clear liquid
[pka]

9.13±0.10(Predicted)
[color ]

Colorless to Light orange to Yellow
[InChI]

InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2
[InChIKey]

CCAZAGUSBMVSAR-UHFFFAOYSA-N
[SMILES]

C1(CN)=CC=C(OC2=CC=CC=C2)C=C1
[CAS DataBase Reference]

107622-80-0(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

C,Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[RIDADR ]

UN 2811 6.1 / PGIII
[WGK Germany ]

3
[HazardClass ]

IRRITANT, IRRITANT-HARMFUL
[HS Code ]

2922290090
[Storage Class]

6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
[Hazard Classifications]

Acute Tox. 3 Oral
Aquatic Acute 1
Aquatic Chronic 1
Eye Dam. 1
Skin Irrit. 2
STOT SE 3
Hazard InformationBack Directory
[Uses]

4-Phenoxybenzylamine inhibits the function of the NS3 protein by stabilizing an inactive conformation with an IC50 of about 500 μM against FL NS3/4a.
[Biological Activity]

4-Phenoxybenzylamine inhibits the function of NS3 protein by stabilizing the inactive conformation, and inhibits FL NS3/4a with an IC50 value of approximately 500 μM.
[Synthesis]

4-PHENOXYBENZONITRILE

3096-81-9

4-PHENOXYBENZYLAMINE

107622-80-0

The general procedure for the synthesis of 4-phenoxybenzylamine from 4-phenoxybenzonitrile was as follows: 4-phenoxybenzonitrile (200 mg, 1.00 mmol) was dissolved in 8 mL of methanol, and 5% Pd/C catalyst (0.2 equiv, 400 mg) was added. The reaction was stirred under hydrogen atmosphere for 3 h. The reaction was filtered through diatomaceous earth after completion. The filtrate was purified by preparative thin layer chromatography (pTLC) to afford 4-phenoxybenzylamine as a white solid (179 mg, 88% yield) using a dichloromethane solution containing 10% methanol and 2% triethylamine as an unfolding agent. Subsequently, compound 42 (1.1 eq., 22 mg) was dissolved in toluene and 2,5-dimethoxyaniline (1 eq., 8 mg), BINAP (0.3 eq., 11 mg), Pd(OAc)2 (0.15 eq., 2 mg), and Cs2CO3 (2.5 eq., 46 mg) were added and the mixture was stirred and reacted for 15 hr at 105 °C. At the end of the reaction, the solvent was removed under reduced pressure and the crude product was purified by silica gel column chromatography using ethyl acetate as eluent. Finally, the compound was further purified by preparative thin layer chromatography (pTLC) using hexane solution containing 50% ethyl acetate as the unfolding agent to afford compound 34 as a colorless oil (12.4 mg, 48% yield).

[in vitro]

A highly conserved novel binding site located at the interface between the protease and helicase domains of the Hepatitis C Virus (HCV) NS3 protein is identified. 4-Phenoxybenzylamine binding at this allosteric site inhibits the function of the NS3 protein by stabilizing an inactive conformation and thus represents a new class of direct acting antiviral agents.

[target]

IC50: 500 μM (FL NS3/4a)

[References]

[1] Saalau-Bethell SM, et al. Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function. Nat Chem Biol. 2012 Nov;8(11):920-5. DOI:10.1038/nchembio.1081
Spectrum DetailBack Directory
[Spectrum Detail]

4-PHENOXYBENZYLAMINE(107622-80-0)1HNMR
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