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CAS 197717-50-3 4-Pyridinol,2,6-difluoro-(9CI) molecular structure lightbox
CAS RN: 197717-50-3

4-Pyridinol,2,6-difluoro-(9CI)

  • Product code: SSC-093202
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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
  • Available purity: ≥97%
  • 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 197717-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

197717-50-3 / 2,6-difluoro-1H-pyridin-4-one

Standard CAS: 197717-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197717-50-3
Multi CAS
No
Molecular Formula
C5H3F2NO
Molecular Weight
131.080000
Exact Mass
131.018270
SMILES
C1=C(NC(=CC1=O)F)F
InChI
InChI=1S/C5H3F2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)
InChIKey
QKUUERXIALDNSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
26.98
TPSA
32.86

LogP / Solubility

WLOGP
0.65
MLOGP
0.57
XLogP3
0.8
Consensus LogP
0.67
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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