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CAS 2096338-76-8 2-bromo-3-fluoropyridine-4-boronic acid molecular structure lightbox
CAS RN: 2096338-76-8

2-bromo-3-fluoropyridine-4-boronic acid

  • Product code: SSC-099429
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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 2096338-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2096338-76-8 / (2-bromo-3-fluoro-4-pyridinyl)boronic acid

Standard CAS: 2096338-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096338-76-8
Multi CAS
No
Molecular Formula
C5H4BBrFNO2
Molecular Weight
219.810000
Exact Mass
218.950250
SMILES
B(C1=C(C(=NC=C1)Br)F)(O)O
InChI
InChI=1S/C5H4BBrFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2,10-11H
InChIKey
IWOCBRCHUQDPLK-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
41.72
TPSA
53.35

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.29
XLogP3
-0.34
Consensus LogP
-0.32
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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)
-4.3

Drug-likeness / Medicinal Chemistry

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

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