CAS RN: 2096341-54-5
3-(1-Cyanocyclopropyl)-2-fluorophenylboronic acid
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2096341-54-5
- Purity/Analytical Methods: >99.0%
2096341-54-5 / [3-(1-cyanocyclopropyl)-2-fluorophenyl]boronic acid
Basic Information
CAS
2096341-54-5
Multi CAS
No
Molecular Formula
C10H9BFNO2
Molecular Weight
205.000000
Exact Mass
205.071037
SMILES
B(C1=C(C(=CC=C1)C2(CC2)C#N)F)(O)O
InChI
InChI=1S/C10H9BFNO2/c12-9-7(10(6-13)4-5-10)2-1-3-8(9)11(14)15/h1-3,14-15H,4-5H2
InChIKey
BRQZJOXEWXYOFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.75
TPSA
64.25
LogP / Solubility
WLOGP
0.06
MLOGP
0.05
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-3.93
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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