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CAS 935854-36-7 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 935854-36-7

3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid pinacol ester

  • Product code: SSC-207882
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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 935854-36-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

935854-36-7 / ethyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

Standard CAS: 935854-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
935854-36-7
Multi CAS
No
Molecular Formula
BC17H25O4
Molecular Weight
304.200000
Exact Mass
304.184589
InChI
InChI=1S/C17H25BO4/c1-6-20-15(19)11-10-13-8-7-9-14(12-13)18-21-16(2,3)17(4,5)22-18/h7-9,12H,6,10-11H2,1-5H3
InChIKey
SGCCMWFFFWKCIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
87.11
TPSA
44.76

LogP / Solubility

WLOGP
2.48
MLOGP
2.2
XLogP3
2.48
Consensus LogP
2.39
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.81

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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