CAS RN: 934-53-2
ALPHA,ALPHA-DIMETHYLBENZYL CHLORIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS934-53-2
- Purity/Analytical Methods: >99.0%
934-53-2 / 2-chloropropan-2-ylbenzene
Basic Information
CAS
934-53-2
Multi CAS
Yes
Molecular Formula
C9H11CL
Molecular Weight
154.630000
Exact Mass
154.054928
InChI
InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
KPJKMUJJFXZGAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
Molar refractivity
45.32
TPSA
0.0000
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
3.1
Consensus LogP
3.01
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
