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CAS 886528-42-3 4-(2,2,2-Trifluoroethoxy)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 886528-42-3

4-(2,2,2-Trifluoroethoxy)phenylboronic acid pinacol ester

  • Product code: SSC-200093
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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 886528-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

886528-42-3 / 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,2-dioxaborolane

Standard CAS: 886528-42-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
886528-42-3
Multi CAS
Yes
Molecular Formula
BC14F3H18O3
Molecular Weight
302.100000
Exact Mass
302.130109
InChI
InChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)10-5-7-11(8-6-10)19-9-14(16,17)18/h5-8H,9H2,1-4H3
InChIKey
FMASTXATFLPSON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.71
TPSA
27.69

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

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
2.5

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