CAS RN: 926218-72-6
6,8-difluoro-1,2,3,4-tetrahydroquinoline
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS926218-72-6
- Purity/Analytical Methods: >99.0%
926218-72-6 / 6,8-difluoro-1,2,3,4-tetrahydroquinoline
Basic Information
CAS
926218-72-6
Multi CAS
No
Molecular Formula
C9F2H9N
Molecular Weight
169.170000
Exact Mass
169.070306
InChI
InChI=1S/C9H9F2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h4-5,12H,1-3H2
InChIKey
QNKGSMNSRVNYLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.17
TPSA
12.03
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.1
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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