CAS RN: 459-04-1
4-Fluorophenylacetyl chloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS459-04-1
- Purity/Analytical Methods: >99.0%
459-04-1 / 2-(4-fluorophenyl)acetyl chloride
Basic Information
CAS
459-04-1
Multi CAS
No
Molecular Formula
C8H6CLFO
Molecular Weight
172.580000
Exact Mass
172.009121
InChI
InChI=1S/C8H6ClFO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey
SIOJFYRPBYGHOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.96
TPSA
17.07
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.5
Consensus LogP
2.17
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-2.26
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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- CAS RN: 459-28-9
- Product Code: starshine_CAS459-28-9
- Purity/Analytical method: >99.0%
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