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CAS RN: 13280-61-0
1,4-Bis(2-methylstyryl)benzene [Solute for Liquid Scintillation Counting]
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTB1024
- Purity/Analytical Methods: >99.0%(GC)
13280-61-0 / 1,4-bis[2-(2-methylphenyl)ethenyl]benzene
Basic Information
CAS
13280-61-0
Multi CAS
No
Molecular Formula
C24H22
Molecular Weight
310.400000
Exact Mass
310.172151
SMILES
CC1=CC=CC=C1C=CC2=CC=C(C=C2)C=CC3=CC=CC=C3C
InChI
InChI=1S/C24H22/c1-19-7-3-5-9-23(19)17-15-21-11-13-22(14-12-21)16-18-24-10-6-4-8-20(24)2/h3-18H,1-2H3
InChIKey
QKLPIYTUUFFRLV-UHFFFAOYSA-N
Physical Properties
Physical Description
Light yellow crystalline solid
State
Solid
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (10.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H413 (93.6%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501
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