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CAS 517874-23-6 2-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 517874-23-6

2-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

  • Product code: SSC-158748
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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 517874-23-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

517874-23-6 / 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 517874-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
517874-23-6
Multi CAS
No
Molecular Formula
BC13F2H15O4
Molecular Weight
284.070000
Exact Mass
284.103145
InChI
InChI=1S/C13H15BF2O4/c1-11(2)12(3,4)20-14(19-11)8-5-6-9-10(7-8)18-13(15,16)17-9/h5-7H,1-4H3
InChIKey
MSZIPJYFAVSSNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
68.36
TPSA
36.92

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.31
Consensus LogP
2.22
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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