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CAS 517864-11-8 2-(2-(MethoxyMethoxy)-4-Methylphenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 517864-11-8

2-(2-(MethoxyMethoxy)-4-Methylphenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

  • Product code: SSC-158732
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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 517864-11-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

517864-11-8 / 2-[2-(methoxymethoxy)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 517864-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
517864-11-8
Multi CAS
No
Molecular Formula
BC15H23O4
Molecular Weight
278.150000
Exact Mass
278.168939
InChI
InChI=1S/C15H23BO4/c1-11-7-8-12(13(9-11)18-10-17-6)16-19-14(2,3)15(4,5)20-16/h7-9H,10H2,1-6H3
InChIKey
OQVVCEWBVYAMDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
79.4
TPSA
36.92

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.8

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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