CAS RN: 913835-51-5
3-((E)-3-ETHOXY-3-OXO-1-PROPEN-1-YL)BENZENEBORONIC ACID 98
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.20250416 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS913835-51-5
- Purity/Analytical Methods: >99.0%
913835-51-5 / [3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid
Basic Information
CAS
913835-51-5
Multi CAS
Yes
Molecular Formula
BC11H13O4
Molecular Weight
220.030000
Exact Mass
220.090689
InChI
InChI=1S/C11H13BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8,14-15H,2H2,1H3/b7-6+
InChIKey
UIZGQEYEJKAASO-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.93
TPSA
66.76
LogP / Solubility
WLOGP
-0.06
MLOGP
-0.05
XLogP3
-0.06
Consensus LogP
-0.06
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-4.1
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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