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CAS 874219-26-8 3-(TERT-BUTYLCARBAMOYL)-4-FLUOROBENZENEBORONIC ACID molecular structure lightbox
CAS RN: 874219-26-8

3-(TERT-BUTYLCARBAMOYL)-4-FLUOROBENZENEBORONIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260127 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS874219-26-8
  • Purity/Analytical Methods: >99.0%
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874219-26-8 / [3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid

Standard CAS: 874219-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874219-26-8
Multi CAS
No
Molecular Formula
BC11FH15NO3
Molecular Weight
239.050000
Exact Mass
239.112902
InChI
InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-6-7(12(16)17)4-5-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey
KHTWLZNHMILCQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.44
TPSA
69.56

LogP / Solubility

WLOGP
0.03
MLOGP
0.03
XLogP3
0.03
Consensus LogP
0.03
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.15

Drug-likeness / Medicinal Chemistry

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

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