CAS RN: 77556-50-4
1-PYRIDIN-2-YL-1H-PYRAZOLE-4-CARBOXYLIC ACID
- Product code: SSC-187124
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 | Shanghai | Inquiry |
77556-50-4 / 1-pyridin-2-ylpyrazole-4-carboxylic acid
Basic Information
CAS
77556-50-4
Multi CAS
No
Molecular Formula
C9H7N3O2
Molecular Weight
189.170000
Exact Mass
189.053826
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-5-11-12(6-7)8-3-1-2-4-10-8/h1-6H,(H,13,14)
InChIKey
KQBNORAXWCYKIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.32
TPSA
68.01
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.7
Consensus LogP
0.84
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-3.19
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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