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CAS 171364-84-4 4,4,5,5-Tetramethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 171364-84-4

4,4,5,5-Tetramethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborolane

  • Product code: SSC-075491
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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: 10g
  • 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 171364-84-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

171364-84-4 / 4,4,5,5-tetramethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborolane

Standard CAS: 171364-84-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171364-84-4
Multi CAS
No
Molecular Formula
C15H23BO2
Molecular Weight
246.150000
Exact Mass
246.179110
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C15H23BO2/c1-10-8-11(2)13(12(3)9-10)16-17-14(4,5)15(6,7)18-16/h8-9H,1-7H3
InChIKey
MUSASZSRBLWJQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
76.37
TPSA
18.46

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.15

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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