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CAS 769968-17-4 tert-butyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetate molecular structure lightbox
CAS RN: 769968-17-4

tert-butyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251216 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS769968-17-4
  • Purity/Analytical Methods: >99.0%
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769968-17-4 / tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate

Standard CAS: 769968-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
769968-17-4
Multi CAS
No
Molecular Formula
BC18H27O5
Molecular Weight
334.200000
Exact Mass
334.195154
InChI
InChI=1S/C18H27BO5/c1-16(2,3)22-15(20)12-21-14-10-8-13(9-11-14)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3
InChIKey
FFPZRWCEAZXEDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
93.5
TPSA
53.99

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.71
Consensus LogP
2.61
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-2.84

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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