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CAS 1032825-28-7 B-[4-[[(2-methoxyethyl)amino]sulfonyl]phenyl]Boronic acid molecular structure lightbox
CAS RN: 1032825-28-7

B-[4-[[(2-methoxyethyl)amino]sulfonyl]phenyl]Boronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260615 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB907484
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1032825-28-7 / [4-(2-methoxyethylsulfamoyl)phenyl]boronic acid

[4-[[[2-(Methoxy)ethyl]amino]sulfonyl]phenyl]boronic acid | [4-(2-methoxyethylsulfamoyl)phenyl]boronic acid | [4-({[2-(methoxy)ethyl]amino}sulfonyl)phenyl]boronic acid

Standard CAS: 1032825-28-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1032825-28-7
Multi CAS
No
Molecular Formula
C9H14BNO5S
Molecular Weight
259.090000
Exact Mass
259.068574
SMILES
B(C1=CC=C(C=C1)S(=O)(=O)NCCOC)(O)O
InChI
InChI=1S/C9H14BNO5S/c1-16-7-6-11-17(14,15)9-4-2-8(3-5-9)10(12)13/h2-5,11-13H,6-7H2,1H3
InChIKey
PNNBBUKGGKVDKY-UHFFFAOYSA-N
Synonyms
[4-[[[2-(Methoxy)ethyl]amino]sulfonyl]phenyl]boronic acid [4-(2-methoxyethylsulfamoyl)phenyl]boronic acid [4-({[2-(methoxy)ethyl]amino}sulfonyl)phenyl]boronic acid (4-(N-(2-Methoxyethyl)sulfamoyl)phenyl)boronic acid {4-[(2-methoxyethyl)sulfamoyl]phenyl}boronic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
63.33
TPSA
95.86

LogP / Solubility

WLOGP
-1.71
MLOGP
-1.5
XLogP3
-1.71
Consensus LogP
-1.64
Log S (ESOL)
-0.23
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
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)
-5.51

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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