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Key Documents

P4514

Sigma-Aldrich

Phenylacetic acid

Synonym(s):

α-Toluic acid, α-Tolylic acid, Benzeneacetic acid, PAA

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About This Item

Linear Formula:
C6H5CH2CO2H
CAS Number:
Molecular Weight:
136.15
Beilstein:
1099647
EC Number:
MDL number:
UNSPSC Code:
12352100
NACRES:
NA.22

vapor density

~4 (vs air)

vapor pressure

1 mmHg ( 97 °C)

availability

not available in Japan

bp

265 °C (lit.)

mp

76-78 °C (lit.)

density

1.081 g/mL at 25 °C (lit.)

SMILES string

OC(=O)Cc1ccccc1

InChI

1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChI key

WLJVXDMOQOGPHL-UHFFFAOYSA-N

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Anna Maria Ferrari et al.
Bioorganic & medicinal chemistry, 15(24), 7865-7877 (2007-09-18)
Among the available methods for predicting free energies of binding of ligands to a protein, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics generalized Born surface area (MM-GBSA) approaches have been validated for a relatively limited number of
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In a survey of plants from Ecuador with antiprotozoal activity, Jacaranda glabra was found to show promising activity against the Plasmodium falciparum K1 strain. Subsequently, activity-guided isolation of the dichloromethane extract from the leaves of J. glabra afforded four new
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Paraoxonase1 (PON1) is a HDL bound enzyme and many of the anti-atherogenic properties of HDL are attributed to PON1. The enzyme precise mechanism of protective action and its endogenous substrate remain elusive. PON1 hydrolyzes organophosphates, arylesters and lactones, whereas the
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We show that phenoxyauxin herbicides and lipid-lowering fibrates inhibit human but not rodent T1R3. T1R3 as a coreceptor in taste cells responds to sweet compounds and amino acids; in endocrine cells of gut and pancreas T1R3 contributes to glucose sensing.
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Journal of medicinal chemistry, 50(4), 742-748 (2007-02-16)
The development of in silico and in vitro tools to estimate or predict the passive human skin permeation and distribution of new chemical entities, useful in dermal drug delivery, in absorption studies of toxic compounds, and in the cosmetics industry

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