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CAS 913198-24-0 B-[4-[[(4-Methylphenyl)amino]carbonyl]phenyl]boronic acid molecular structure lightbox
CAS RN: 913198-24-0

B-[4-[[(4-Methylphenyl)amino]carbonyl]phenyl]boronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250213 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS913198-24-0
  • Purity/Analytical Methods: >99.0%
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913198-24-0 / [4-[(4-methylphenyl)carbamoyl]phenyl]boronic acid

Standard CAS: 913198-24-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913198-24-0
Multi CAS
No
Molecular Formula
BC14H14NO3
Molecular Weight
255.080000
Exact Mass
255.106674
InChI
InChI=1S/C14H14BNO3/c1-10-2-8-13(9-3-10)16-14(17)11-4-6-12(7-5-11)15(18)19/h2-9,18-19H,1H3,(H,16,17)
InChIKey
RIZGBYIWLBWDNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
75.4
TPSA
69.56

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
0.93
Consensus LogP
0.89
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-3.62

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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