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54790

Propyl 4-hydroxybenzoate

Name: Propyl 4-hydroxybenzoate
Brand: SIAL

purum, ≥99.0% (GC)

Synonym(s):

4-Hydroxybenzoic acid propyl ester, Propyl paraben

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About This Item

Linear Formula:

HOC₆H₄CO₂CH₂CH₂CH₃

CAS Number:

94-13-3

Molecular Weight:

180.20

EC Number:

202-307-7

UNSPSC Code:

12352100

PubChem Substance ID:

24878990

Beilstein/REAXYS Number:

1103245

MDL number:

MFCD00002354

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Properties

grade

purum

assay

≥99.0% (GC)

mp

95-97 °C, 95-98 °C (lit.)

SMILES string

CCCOC(=O)c1ccc(O)cc1

InChI

1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

InChI key

QELSKZZBTMNZEB-UHFFFAOYSA-N

Gene Information

rat ... Ar(24208)

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Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals.

Markus A Lill et al.

Journal of medicinal chemistry, 48(18), 5666-5674 (2005-09-02)

We investigated the influence of induced fit of the androgen receptor binding pocket on free energies of ligand binding. On the basis of a novel alignment procedure using flexible docking, molecular dynamics simulations, and linear-interaction energy analysis, we simulated the

Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.

Naomi L Kruhlak et al.

Toxicology mechanisms and methods, 18(2-3), 217-227 (2008-01-01)

ABSTRACT Drug-induced phospholipidosis (PL) is a condition characterized by the accumulation of phospholipids and drug in lysosomes, and is found in a variety of tissue types. PL is frequently manifested in preclinical studies and may delay or prevent the development