268135
反-4-甲酰基二苯乙烯
97%
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线性分子式:
C6H5CH=CHC6H4CHO
化学文摘社编号:
分子量:
208.26
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
产品名称
反-4-甲酰基二苯乙烯, 97%
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+
SMILES string
[H]C(=O)c1ccc(cc1)\C([H])=C(/[H])c2ccccc2
InChI key
CLXSBHRRZNBTRT-VOTSOKGWSA-N
assay
97%
mp
112-114 °C (lit.)
functional group
aldehyde
phenyl
Quality Level
General description
The relative binding affinity of trans-4-stilbenecarboxaldehyde was calculated which was used in drug development targeting human estrogen receptor α.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
存储类别
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
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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