CAS RN: 956894-13-6
(4-(pentan-3-ylcarbamoyl)phenyl)boronic acid
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.20260610 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS956894-13-6
- Purity/Analytical Methods: >99.0%
956894-13-6 / [4-(pentan-3-ylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
956894-13-6
Multi CAS
No
Molecular Formula
BC12H18NO3
Molecular Weight
235.090000
Exact Mass
235.137974
InChI
InChI=1S/C12H18BNO3/c1-3-11(4-2)14-12(15)9-5-7-10(8-6-9)13(16)17/h5-8,11,16-17H,3-4H2,1-2H3,(H,14,15)
InChIKey
KJQGCBCLYZDJGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
68.1
TPSA
69.56
LogP / Solubility
WLOGP
0.28
MLOGP
0.25
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.95
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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