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CAS 480424-71-3 2-TERT-BUTOXYCARBONYLOXYPHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 480424-71-3

2-TERT-BUTOXYCARBONYLOXYPHENYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-154994
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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 480424-71-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

480424-71-3 / tert-butyl [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate

Standard CAS: 480424-71-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
480424-71-3
Multi CAS
Yes
Molecular Formula
BC17H25O5
Molecular Weight
320.200000
Exact Mass
320.179504
InChI
InChI=1S/C17H25BO5/c1-15(2,3)21-14(19)20-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3
InChIKey
JWSZKSKLMRKJHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
89.02
TPSA
53.99

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-2.33

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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