CAS RN: 447401-91-4
Ethyl 1-Ethylpyrazole-4-carboxylate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: SSC-152741
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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447401-91-4 / ethyl 1-ethylpyrazole-4-carboxylate
Basic Information
CAS
447401-91-4
Multi CAS
No
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
InChI
InChI=1S/C8H12N2O2/c1-3-10-6-7(5-9-10)8(11)12-4-2/h5-6H,3-4H2,1-2H3
InChIKey
XDGRKQJBBYAGQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
43.86
TPSA
44.12
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
0.8
Consensus LogP
0.94
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.98
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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