CAS RN: 40101-33-5
Benzene, 1-bromo-2,3,4-trimethyl-
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.20260411 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS40101-33-5
- Purity/Analytical Methods: >99.0%
40101-33-5 / 1-bromo-2,3,4-trimethylbenzene
Basic Information
CAS
40101-33-5
Multi CAS
No
Molecular Formula
C9H11BR
Molecular Weight
199.090000
Exact Mass
198.004410
InChI
InChI=1S/C9H11Br/c1-6-4-5-9(10)8(3)7(6)2/h4-5H,1-3H3
InChIKey
BHISMPFNRVMPFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Molar refractivity
48.35
TPSA
0.0000
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.7
Consensus LogP
3.35
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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