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CAS 874288-28-5 3-[(4-Bromophenyl)carbamoyl]benzeneboronic acid molecular structure lightbox
CAS RN: 874288-28-5

3-[(4-Bromophenyl)carbamoyl]benzeneboronic acid

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Batchno.20250204 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS874288-28-5
  • Purity/Analytical Methods: >99.0%
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874288-28-5 / [3-[(4-bromophenyl)carbamoyl]phenyl]boronic acid

Standard CAS: 874288-28-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874288-28-5
Multi CAS
Yes
Molecular Formula
B2C13H11O3Rn
Molecular Weight
319.950000
Exact Mass
319.001540
InChI
InChI=1S/C13H11BBrNO3/c15-11-4-6-12(7-5-11)16-13(17)9-2-1-3-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
JTIUHKZUVGVPGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
78.36
TPSA
69.56

LogP / Solubility

WLOGP
1.38
MLOGP
1.23
XLogP3
1.38
Consensus LogP
1.33
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

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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