CAS RN: 1608-41-9
trans,trans-1,4-Distyrylbenzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250121 | 200mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTD4299
- Purity/Analytical Methods: >98.0%(GC)
1608-41-9 / 1,4-bis[(E)-2-phenylethenyl]benzene
Basic Information
CAS
1608-41-9
Multi CAS
No
Molecular Formula
C22H18
Molecular Weight
282.400000
Exact Mass
282.140851
SMILES
C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C22H18/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-18H/b13-11+,14-12+
InChIKey
IJAAWBHHXIWAHM-PHEQNACWSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
4
Molar refractivity
97.18
TPSA
0.0000
LogP / Solubility
WLOGP
6.03
MLOGP
5.31
XLogP3
7.1
Consensus LogP
6.15
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.16
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
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