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CAS 517920-60-4 2-Fluorobenzylboronic acid pinacol ester molecular structure lightbox
CAS RN: 517920-60-4

2-Fluorobenzylboronic acid pinacol ester

  • Product code: SSC-158769
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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 517920-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

517920-60-4 / 2-[(2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 517920-60-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
517920-60-4
Multi CAS
Yes
Molecular Formula
BC13FH18O2
Molecular Weight
236.090000
Exact Mass
236.138388
InChI
InChI=1S/C13H18BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-7-5-6-8-11(10)15/h5-8H,9H2,1-4H3
InChIKey
ABOCFFXSSUAFRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
66.19
TPSA
18.46

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-2.03

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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