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CAS 731016-02-7 (5-(N-(tert-Butyl)sulfamoyl)-2-methoxyphenyl)boronic acid molecular structure lightbox
CAS RN: 731016-02-7

(5-(N-(tert-Butyl)sulfamoyl)-2-methoxyphenyl)boronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN907038
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731016-02-7 / [5-(tert-butylsulfamoyl)-2-methoxyphenyl]boronic acid

Standard CAS: 731016-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731016-02-7
Multi CAS
No
Molecular Formula
BC11H18NO5S
Molecular Weight
287.150000
Exact Mass
287.099874
InChI
InChI=1S/C11H18BNO5S/c1-11(2,3)13-19(16,17)8-5-6-10(18-4)9(7-8)12(14)15/h5-7,13-15H,1-4H3
InChIKey
CFJIYYOPBLWGFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
72.89
TPSA
95.86

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.47
XLogP3
-0.55
Consensus LogP
-0.52
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-4.86

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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