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CAS 1256358-84-5 4,4,5,5-Tetramethyl-2-(3-methyl-5-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1256358-84-5

4,4,5,5-Tetramethyl-2-(3-methyl-5-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane

  • Product code: SSC-030449
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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 1256358-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1256358-84-5 / 4,4,5,5-tetramethyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

Standard CAS: 1256358-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256358-84-5
Multi CAS
No
Molecular Formula
C14H18BF3O2
Molecular Weight
286.100000
Exact Mass
286.135195
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(F)(F)F)C
InChI
InChI=1S/C14H18BF3O2/c1-9-6-10(14(16,17)18)8-11(7-9)15-19-12(2,3)13(4,5)20-15/h6-8H,1-5H3
InChIKey
HZEQLHMVTFFKNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.9
TPSA
18.46

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-2.11

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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