CAS RN: 852227-86-2
5-(CHLOROMETHYL)-1,3-DIMETHYL-1H-PYRAZOLE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-193484
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
852227-86-2 / 5-(chloromethyl)-1,3-dimethylpyrazole
Basic Information
CAS
852227-86-2
Multi CAS
Yes
Molecular Formula
C6H9CLN2
Molecular Weight
144.600000
Exact Mass
144.045426
InChI
InChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3
InChIKey
SGEZKPNUNBVVLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.5
TPSA
17.82
LogP / Solubility
WLOGP
1.47
MLOGP
1.28
XLogP3
1.1
Consensus LogP
1.28
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.56
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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