CAS RN: 35168-62-8
1,4-Bis(bromomethyl)-2,5-dimethylbenzene
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: ICTB2210
- Purity/Analytical Methods: >98.0%(GC)
35168-62-8 / 1,4-bis(bromomethyl)-2,5-dimethylbenzene
Basic Information
CAS
35168-62-8
Multi CAS
Yes
Molecular Formula
C10H12BR2
Molecular Weight
292.010000
Exact Mass
291.928530
InChI
InChI=1S/C10H12Br2/c1-7-3-10(6-12)8(2)4-9(7)5-11/h3-4H,5-6H2,1-2H3
InChIKey
MUSYLRHTIZVVCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
Molar refractivity
61.18
TPSA
0.0000
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
3.8
Consensus LogP
3.83
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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