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CAS 1251334-09-4 1-Propanone, 1-(5-fluoro-3-pyridinyl)- molecular structure lightbox
CAS RN: 1251334-09-4

1-Propanone, 1-(5-fluoro-3-pyridinyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1251334-09-4
  • Purity/Analytical Methods: >99.0%
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1251334-09-4 / 1-(5-fluoro-3-pyridinyl)propan-1-one

Standard CAS: 1251334-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251334-09-4
Multi CAS
No
Molecular Formula
C8H8FNO
Molecular Weight
153.150000
Exact Mass
153.058992
SMILES
CCC(=O)C1=CC(=CN=C1)F
InChI
InChI=1S/C8H8FNO/c1-2-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
InChIKey
UFJUVCJLOQFDGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
38.82
TPSA
29.96

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
1.1
Consensus LogP
1.5
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-2.37

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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