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 | Beijing | Inquiry |
154257-68-8 / 5-(3,4-dichlorophenyl)-1H-pyrazole
Basic Information
CAS
154257-68-8
Multi CAS
No
Molecular Formula
C9H6Cl2N2
Molecular Weight
213.060000
Exact Mass
211.990804
SMILES
C1=CC(=C(C=C1C2=CC=NN2)Cl)Cl
InChI
InChI=1S/C9H6Cl2N2/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H,(H,12,13)
InChIKey
QQXLTXZREKUSII-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
54.04
TPSA
28.68
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.15
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
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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1-(3-chloro-2,4-difluorophenyl)ethanone
- CAS RN: 154258-06-7
- Product Code: starshine_CAS154258-06-7
- Purity/Analytical method: >99.0%
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