CAS RN: 2147718-46-3
2H-Benzotriazole, 4,6-difluoro-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2147718-46-3
- Purity/Analytical Methods: >99.0%
2147718-46-3 / 4,6-difluoro-2H-benzotriazole
Basic Information
CAS
2147718-46-3
Multi CAS
No
Molecular Formula
C6H3F2N3
Molecular Weight
155.100000
Exact Mass
155.029503
SMILES
C1=C(C=C(C2=NNN=C21)F)F
InChI
InChI=1S/C6H3F2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
InChIKey
WWDQELZQQFCUOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.8
TPSA
41.57
LogP / Solubility
WLOGP
1.24
MLOGP
1.08
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.79
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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