![CAS 874288-25-2 Boronic acid, B-[3-[[[(4-chlorophenyl)methyl]amino]carbonyl]phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874288-25-2.gif)
CAS RN: 874288-25-2
Boronic acid, B-[3-[[[(4-chlorophenyl)methyl]amino]carbonyl]phenyl]-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260529 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS874288-25-2
- Purity/Analytical Methods: >99.0%
874288-25-2 / [3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
Basic Information
CAS
874288-25-2
Multi CAS
No
Molecular Formula
C14H13BCLNO3
Molecular Weight
289.520000
Exact Mass
289.067701
InChI
InChI=1S/C14H13BClNO3/c16-13-6-4-10(5-7-13)9-17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKey
QERRVDPQOPGUDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
78.89
TPSA
69.56
LogP / Solubility
WLOGP
0.95
MLOGP
0.85
XLogP3
0.95
Consensus LogP
0.92
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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