CAS RN: 847818-66-0
2-(3-Methylbutyl)-2H-pyrazole-3-boronic 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.20250106 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS847818-66-0
- Purity/Analytical Methods: >99.0%
847818-66-0 / [2-(3-methylbutyl)pyrazol-3-yl]boronic acid
Basic Information
CAS
847818-66-0
Multi CAS
No
Molecular Formula
BC8H15N2O2
Molecular Weight
182.030000
Exact Mass
182.122658
InChI
InChI=1S/C8H15BN2O2/c1-7(2)4-6-11-8(9(12)13)3-5-10-11/h3,5,7,12-13H,4,6H2,1-2H3
InChIKey
CWFZHICUFOUGRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.51
TPSA
58.28
LogP / Solubility
WLOGP
-0.39
MLOGP
-0.35
XLogP3
-0.39
Consensus LogP
-0.38
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
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)
-4.11
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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