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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
154258-88-5 / 5-(2,6-difluorophenyl)-1H-pyrazole
Basic Information
CAS
154258-88-5
Multi CAS
No
Molecular Formula
C9H6F2N2
Molecular Weight
180.150000
Exact Mass
180.049905
SMILES
C1=CC(=C(C(=C1)F)C2=CC=NN2)F
InChI
InChI=1S/C9H6F2N2/c10-6-2-1-3-7(11)9(6)8-4-5-12-13-8/h1-5H,(H,12,13)
InChIKey
MUPUQMOVAHTSLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.94
TPSA
28.68
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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