CAS RN: 957062-61-2
4-Bromo-1-butyl-1H-pyrazole
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.20251215 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS957062-61-2
- Purity/Analytical Methods: >99.0%
957062-61-2 / 4-bromo-1-butylpyrazole
Basic Information
CAS
957062-61-2
Multi CAS
No
Molecular Formula
BC7H11Rn2
Molecular Weight
203.080000
Exact Mass
202.010560
InChI
InChI=1S/C7H11BrN2/c1-2-3-4-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKey
KUKZNMXVEOCKFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
44.84
TPSA
17.82
LogP / Solubility
WLOGP
2.45
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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