CAS RN: 28998-74-5
1H-Pyrazole, 1-(chloroacetyl)- (9CI)
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.20250430 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS28998-74-5
- Purity/Analytical Methods: >99.0%
28998-74-5 / 2-chloro-1-pyrazol-1-ylethanone
Basic Information
CAS
28998-74-5
Multi CAS
No
Molecular Formula
C5H5CLN2O
Molecular Weight
144.560000
Exact Mass
144.009041
InChI
InChI=1S/C5H5ClN2O/c6-4-5(9)8-3-1-2-7-8/h1-3H,4H2
InChIKey
GQXWKFSCBLCMJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
33.57
TPSA
34.89
LogP / Solubility
WLOGP
0.76
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-3.06
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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