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CAS 475250-54-5 2-(Trifluoromethyl)benzylboronic acid pinacol ester molecular structure lightbox
CAS RN: 475250-54-5

2-(Trifluoromethyl)benzylboronic acid pinacol ester

  • Product code: SSC-154504
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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 475250-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

475250-54-5 / 4,4,5,5-tetramethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

Standard CAS: 475250-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
475250-54-5
Multi CAS
Yes
Molecular Formula
BC14F3H18O2
Molecular Weight
286.100000
Exact Mass
286.135195
InChI
InChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)9-10-7-5-6-8-11(10)14(16,17)18/h5-8H,9H2,1-4H3
InChIKey
FBUQCNKMNNXCHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.23
TPSA
18.46

LogP / Solubility

WLOGP
3.88
MLOGP
3.42
XLogP3
3.88
Consensus LogP
3.73
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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