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CAS 756520-45-3 N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethenesulfonamide molecular structure lightbox
CAS RN: 756520-45-3

N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethenesulfonamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251117 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS756520-45-3
  • Purity/Analytical Methods: >99.0%
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756520-45-3 / N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenesulfonamide

Standard CAS: 756520-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
756520-45-3
Multi CAS
No
Molecular Formula
BC14H20NO4S
Molecular Weight
309.200000
Exact Mass
309.120610
InChI
InChI=1S/C14H20BNO4S/c1-6-21(17,18)16-12-9-7-11(8-10-12)15-19-13(2,3)14(4,5)20-15/h6-10,16H,1H2,2-5H3
InChIKey
MNIUHTVKOGBXNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.9
TPSA
64.63

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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