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CAS 486422-70-2 4-(4-ethylpiperazin-1-ylsulfonyl)phenylboronic acid molecular structure lightbox
CAS RN: 486422-70-2

4-(4-ethylpiperazin-1-ylsulfonyl)phenylboronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250226 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS486422-70-2
  • Purity/Analytical Methods: >99.0%
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486422-70-2 / [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]boronic acid

Standard CAS: 486422-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
486422-70-2
Multi CAS
No
Molecular Formula
BC12H19N2O4S
Molecular Weight
298.170000
Exact Mass
298.115858
InChI
InChI=1S/C12H19BN2O4S/c1-2-14-7-9-15(10-8-14)20(18,19)12-5-3-11(4-6-12)13(16)17/h3-6,16-17H,2,7-10H2,1H3
InChIKey
XYNOKACGLGJGID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.14
TPSA
81.08

LogP / Solubility

WLOGP
-1.31
MLOGP
-1.14
XLogP3
-1.31
Consensus LogP
-1.25
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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