CAS RN: 4706-90-5
5-Isopropyl-m-xylene
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.20250425 | 5ml / 25ml / 100ml | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTI0156
- Purity/Analytical Methods: >85.0%(GC)
4706-90-5 / 1,3-dimethyl-5-propan-2-ylbenzene
Basic Information
CAS
4706-90-5
Multi CAS
No
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
InChI
InChI=1S/C11H16/c1-8(2)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3
InChIKey
RMKJTYPFCFNTGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
Molar refractivity
50.01
TPSA
0.0000
LogP / Solubility
WLOGP
3.43
MLOGP
3.01
XLogP3
3.8
Consensus LogP
3.41
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-1.19
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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- Purity/Analytical method: >85.0%(GC)
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