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CAS 2177258-32-9 6-Quinolinecarbonitrile, 3-fluoro- molecular structure lightbox
CAS RN: 2177258-32-9

6-Quinolinecarbonitrile, 3-fluoro-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2177258-32-9
  • Purity/Analytical Methods: >99.0%
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2177258-32-9 / 3-fluoroquinoline-6-carbonitrile

Standard CAS: 2177258-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2177258-32-9
Multi CAS
No
Molecular Formula
C10H5FN2
Molecular Weight
172.160000
Exact Mass
172.043676
SMILES
C1=CC2=NC=C(C=C2C=C1C#N)F
InChI
InChI=1S/C10H5FN2/c11-9-4-8-3-7(5-12)1-2-10(8)13-6-9/h1-4,6H
InChIKey
RBVSORAPHLTZKV-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
2
Consensus LogP
2.07
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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