CAS RN: 445302-83-0
1-(3,4-dichlorophenyl)-1H-pyrazole-4-carbaldehyde
- Product code: SSC-152564
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
445302-83-0 / 1-(3,4-dichlorophenyl)pyrazole-4-carbaldehyde
Basic Information
CAS
445302-83-0
Multi CAS
No
Molecular Formula
C10H6CL2N2O
Molecular Weight
241.070000
Exact Mass
239.985718
InChI
InChI=1S/C10H6Cl2N2O/c11-9-2-1-8(3-10(9)12)14-5-7(6-15)4-13-14/h1-6H
InChIKey
NSLBFUBJNHGVCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.97
TPSA
34.89
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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