CAS RN: 66449-09-0
4,4”-Bis(chloromethyl)-5′-(4-(chloromethyl)phenyl)-1,1′:3′,1”-terphenyl
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.20251221 | 1g | In stock | Shanghai | Inquiry |
- Product code: LINB907016
66449-09-0 / 1,3,5-tris[4-(chloromethyl)phenyl]benzene
Basic Information
CAS
66449-09-0
Multi CAS
No
Molecular Formula
C27H21CL3
Molecular Weight
451.800000
Exact Mass
450.070884
InChI
InChI=1S/C27H21Cl3/c28-16-19-1-7-22(8-2-19)25-13-26(23-9-3-20(17-29)4-10-23)15-27(14-25)24-11-5-21(18-30)6-12-24/h1-15H,16-18H2
InChIKey
AMGIKSOVIQLLIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
6
Molar refractivity
131.42
TPSA
0.0000
LogP / Solubility
WLOGP
8.9
MLOGP
7.87
XLogP3
8
Consensus LogP
8.26
Log S (ESOL)
-8.45
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.71
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
Yes
Log Kp (skin permeation)
0.85
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
3
