CAS RN: 3022-16-0
3,6-Bis(chloromethyl)durene
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.20250220 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTB1783
- Purity/Analytical Methods: >98.0%(GC)
3022-16-0 / 1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene
Basic Information
CAS
3022-16-0
Multi CAS
Yes
Molecular Formula
C12H16CL2
Molecular Weight
231.160000
Exact Mass
230.062906
InChI
InChI=1S/C12H16Cl2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3
InChIKey
PGFAKOSRZYDFLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
Molar refractivity
64.5
TPSA
0.0000
LogP / Solubility
WLOGP
4.4
MLOGP
3.87
XLogP3
4.2
Consensus LogP
4.16
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-1.01
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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- CAS RN: 62016-82-4
- Product Code: ICTT1911
- Purity/Analytical method: >85.0%(GC)
