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CAS 2306274-61-1 2-(6-bromo-8-fluoro-3-quinolyl)acetonitrile molecular structure lightbox
CAS RN: 2306274-61-1

2-(6-bromo-8-fluoro-3-quinolyl)acetonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS2306274-61-1
  • Purity/Analytical Methods: >99.0%
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2306274-61-1 / 2-(6-bromo-8-fluoroquinolin-3-yl)acetonitrile

Standard CAS: 2306274-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2306274-61-1
Multi CAS
No
Molecular Formula
C11H6BrFN2
Molecular Weight
265.080000
Exact Mass
263.969840
SMILES
C1=C2C=C(C=NC2=C(C=C1Br)F)CC#N
InChI
InChI=1S/C11H6BrFN2/c12-9-4-8-3-7(1-2-14)6-15-11(8)10(13)5-9/h3-6H,1H2
InChIKey
AIWDCSRWRQAXHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.72
TPSA
36.68

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
2.6
Consensus LogP
2.88
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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