CAS RN: 519059-09-7
Benzeneacetonitrile, 3-cyano-4-fluoro- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS519059-09-7
- Purity/Analytical Methods: >99.0%
519059-09-7 / 5-(cyanomethyl)-2-fluorobenzonitrile
Basic Information
CAS
519059-09-7
Multi CAS
No
Molecular Formula
C9FH5N2
Molecular Weight
160.150000
Exact Mass
160.043676
InChI
InChI=1S/C9H5FN2/c10-9-2-1-7(3-4-11)5-8(9)6-12/h1-2,5H,3H2
InChIKey
KRNCZBBJZSYHMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.43
TPSA
47.58
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.4
Consensus LogP
1.57
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.44
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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