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CAS 1267968-10-4 1-(4-Fluorophenyl)-4-Methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile molecular structure lightbox
CAS RN: 1267968-10-4

1-(4-Fluorophenyl)-4-Methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

  • Product code: SSC-033976
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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: 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 1267968-10-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1267968-10-4 / 1-(4-fluorophenyl)-4-methyl-2-oxopyridine-3-carbonitrile

Standard CAS: 1267968-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1267968-10-4
Multi CAS
No
Molecular Formula
C13H9FN2O
Molecular Weight
228.220000
Exact Mass
228.069891
SMILES
CC1=C(C(=O)N(C=C1)C2=CC=C(C=C2)F)C#N
InChI
InChI=1S/C13H9FN2O/c1-9-6-7-16(13(17)12(9)8-15)11-4-2-10(14)3-5-11/h2-7H,1H3
InChIKey
PPXHSOAKGPXVNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
61.45
TPSA
45.79

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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