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268135

Sigma-Aldrich

trans-4-Stilbenecarboxaldehyde

97%

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About This Item

Linear Formula:
C6H5CH=CHC6H4CHO
CAS Number:
40200-69-9
Molecular Weight:
208.26
MDL number:
MFCD00011580
UNSPSC Code:
12352100
PubChem Substance ID:
24856265
NACRES:
NA.22

assay

97%

mp

112-114 °C (lit.)

SMILES string

[H]C(=O)c1ccc(cc1)\C([H])=C(/[H])c2ccccc2

InChI

1S/C15H12O/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-12H/b7-6+

InChI key

CLXSBHRRZNBTRT-VOTSOKGWSA-N

General description

The relative binding affinity of trans-4-stilbenecarboxaldehyde was calculated which was used in drug development targeting human estrogen receptor α.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Miho Y Mizutani et al.
Chemical & pharmaceutical bulletin, 60(2), 183-194 (2012-02-02)
A fast method that can predict the binding affinities of chemicals to a target protein with a high degree of accuracy will be very useful in drug design and regulatory science. We have been developing a scoring function for affinity

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