CAS RN: 22062-55-1
2-ACETAMIDO-5-BROMOTOLUENE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS22062-55-1
- Purity/Analytical Methods: >99.0%
22062-55-1 / 2-(chloromethyl)-4-fluoro-1-methylbenzene
Basic Information
CAS
22062-55-1
Multi CAS
No
Molecular Formula
C8H8ClF
Molecular Weight
158.600000
Exact Mass
158.029856
SMILES
CC1=C(C=C(C=C1)F)CCl
InChI
InChI=1S/C8H8ClF/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
InChIKey
MTKSHHODKOMICW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.69
TPSA
0.0000
LogP / Solubility
WLOGP
2.87
MLOGP
2.52
XLogP3
2.8
Consensus LogP
2.73
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-1.65
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
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