CAS RN: 847818-80-8
3-methyl-1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251023 | 100mg / 250mg / 1g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS847818-80-8
- Purity/Analytical Methods: >99.0%
847818-80-8 / 3-methyl-1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
847818-80-8
Multi CAS
No
Molecular Formula
BC13H23N2O2
Molecular Weight
250.150000
Exact Mass
250.185258
InChI
InChI=1S/C13H23BN2O2/c1-7-8-16-11(9-10(2)15-16)14-17-12(3,4)13(5,6)18-14/h9H,7-8H2,1-6H3
InChIKey
NPVZCPBYUYTYFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.97
TPSA
36.28
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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