CAS RN: 76439-00-4
1,4-Bis(4-methylstyryl)benzene
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB1550
- Purity/Analytical Methods: >98.0%(HPLC)
76439-00-4 / 1,4-bis[2-(4-methylphenyl)ethenyl]benzene
Basic Information
CAS
76439-00-4
Multi CAS
Yes
Molecular Formula
C24H22
Molecular Weight
310.400000
Exact Mass
310.172151
InChI
InChI=1S/C24H22/c1-19-3-7-21(8-4-19)11-13-23-15-17-24(18-16-23)14-12-22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKey
BCASZEAAHJEDAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
4
Molar refractivity
106.66
TPSA
0.0000
LogP / Solubility
WLOGP
6.64
MLOGP
5.86
XLogP3
7.2
Consensus LogP
6.57
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
![CAS 22692-80-4 1-Ethyl-4-[(4-methylphenyl)ethynyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/e1408-jpgcontextbwfzdgvyfhjvb3r8mju0mjb8aw1hz2uvanblz3xozgivagfmlzg5mza1oteznzuzotavrte0mdguanbnfda0ogvmywi2otrmyzi1odfkmmiznju5mzzhnjc4yzrmogfiogfimdaxmmjhymeyywmwn2qwmjuymzmwztewnzk.jpeg)
