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CAS 2096339-99-8 2-Fluoro-5-hydroxy-3-(trifluoromethyl)phenylboronic acid molecular structure lightbox
CAS RN: 2096339-99-8

2-Fluoro-5-hydroxy-3-(trifluoromethyl)phenylboronic acid

  • Product code: SSC-099436
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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 2096339-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2096339-99-8 / [2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 2096339-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096339-99-8
Multi CAS
No
Molecular Formula
C7H5BF4O3
Molecular Weight
223.920000
Exact Mass
224.026787
SMILES
B(C1=CC(=CC(=C1F)C(F)(F)F)O)(O)O
InChI
InChI=1S/C7H5BF4O3/c9-6-4(7(10,11)12)1-3(13)2-5(6)8(14)15/h1-2,13-15H
InChIKey
WAKPESZATTZWEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.89
TPSA
60.69

LogP / Solubility

WLOGP
0.23
MLOGP
0.21
XLogP3
0.23
Consensus LogP
0.22
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-3.92

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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