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CAS 2059147-53-2 3,4-Difluoro-2-hydroxyphenylboronic acid molecular structure lightbox
CAS RN: 2059147-53-2

3,4-Difluoro-2-hydroxyphenylboronic acid

  • Product code: SSC-096984
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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: ≥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 2059147-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2059147-53-2 / (3,4-difluoro-2-hydroxyphenyl)boronic acid

Standard CAS: 2059147-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2059147-53-2
Multi CAS
No
Molecular Formula
C6H5BF2O3
Molecular Weight
173.910000
Exact Mass
174.029981
SMILES
B(C1=C(C(=C(C=C1)F)F)O)(O)O
InChI
InChI=1S/C6H5BF2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10-12H
InChIKey
DPYYAEHMLHHCLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
37.85
TPSA
60.69

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
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)
-4.24

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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