CAS RN: 852458-12-9
1-BUTENYLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS852458-12-9
- Purity/Analytical Methods: >99.0%
852458-12-9 / but-1-en-2-ylboronic acid
Basic Information
CAS
852458-12-9
Multi CAS
Yes
Molecular Formula
BC4H9O2
Molecular Weight
99.930000
Exact Mass
100.069560
InChI
InChI=1S/C4H9BO2/c1-3-4(2)5(6)7/h6-7H,2-3H2,1H3
InChIKey
NOXVVARMWGBBSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
29.62
TPSA
40.46
LogP / Solubility
WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.04
Consensus LogP
-0.04
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very 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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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