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CAS 872041-95-7 (2,5-DIFLUOROPYRIDIN-3-YL)BORONIC ACID molecular structure lightbox
CAS RN: 872041-95-7

(2,5-DIFLUOROPYRIDIN-3-YL)BORONIC ACID

  • Product code: SSC-196911
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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: 0.25g
  • 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 872041-95-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

872041-95-7 / (2,5-difluoro-3-pyridinyl)boronic acid

Standard CAS: 872041-95-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
872041-95-7
Multi CAS
No
Molecular Formula
BC5F2H4NO2
Molecular Weight
158.900000
Exact Mass
159.030315
InChI
InChI=1S/C5H4BF2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
InChIKey
FJBXMHAWGCNDTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
33.98
TPSA
53.35

LogP / Solubility

WLOGP
-0.96
MLOGP
-0.85
XLogP3
-0.96
Consensus LogP
-0.92
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.17
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.37

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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