![CAS 42837-44-5 1,3,5-Tris[4-(bromomethyl)phenyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/42837-44-5.png)
CAS RN: 42837-44-5
1,3,5-Tris[4-(bromomethyl)phenyl]benzene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINT887110
42837-44-5 / 1,3,5-tris[4-(bromomethyl)phenyl]benzene
Basic Information
CAS
42837-44-5
Multi CAS
No
Molecular Formula
C27H21BR3
Molecular Weight
585.200000
Exact Mass
583.917290
InChI
InChI=1S/C27H21Br3/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
OMSHYLJZYDPPHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
6
Molar refractivity
140.64
TPSA
0.0000
LogP / Solubility
WLOGP
9.37
MLOGP
8.29
XLogP3
8.5
Consensus LogP
8.72
Log S (ESOL)
-9.57
Class (ESOL)
Insoluble
Log S (Ali)
-11.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.36
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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