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CAS 148671-42-5 3-(4-Fluorophenyl)-3-oxo-2-(4-pyridinyl)propanenitrile molecular structure lightbox
CAS RN: 148671-42-5

3-(4-Fluorophenyl)-3-oxo-2-(4-pyridinyl)propanenitrile

  • Product code: SSC-058889
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 148671-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

148671-42-5 / 3-(4-fluorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

Standard CAS: 148671-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148671-42-5
Multi CAS
No
Molecular Formula
C14H9FN2O
Molecular Weight
240.230000
Exact Mass
240.069891
SMILES
C1=CC(=CC=C1C(=O)C(C#N)C2=CC=NC=C2)F
InChI
InChI=1S/C14H9FN2O/c15-12-3-1-11(2-4-12)14(18)13(9-16)10-5-7-17-8-6-10/h1-8,13H
InChIKey
CLZJQEOIICYYMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
63.32
TPSA
53.75

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.2
Consensus LogP
2.43
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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