CAS RN: 54006-63-2
5-(4-CHLOROPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-161509
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 |
54006-63-2 / 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
Basic Information
CAS
54006-63-2
Multi CAS
Yes
Molecular Formula
C10H7CLN2O2
Molecular Weight
222.630000
Exact Mass
222.019605
InChI
InChI=1S/C10H7ClN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
InChIKey
WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.99
TPSA
65.98
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.35
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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