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CAS 71083-52-8 8-fluoroquinoline-3-carbonitrile molecular structure lightbox
CAS RN: 71083-52-8

8-fluoroquinoline-3-carbonitrile

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Batchno.20250428 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS71083-52-8
  • Purity/Analytical Methods: >99.0%
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71083-52-8 / 8-fluoroquinoline-3-carbonitrile

Standard CAS: 71083-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71083-52-8
Multi CAS
No
Molecular Formula
C10FH5N2
Molecular Weight
172.160000
Exact Mass
172.043676
InChI
InChI=1S/C10H5FN2/c11-9-3-1-2-8-4-7(5-12)6-13-10(8)9/h1-4,6H
InChIKey
HNRWQTSDXOMTGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
46.42
TPSA
36.68

LogP / Solubility

WLOGP
2.25
MLOGP
1.97
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

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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