CAS RN: 701911-46-8
1H-Pyrazole-4-carboxaldehyde, 1-ethyl-3,5-dimethyl- (9CI)
- Product code: SSC-179994
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 | Hong Kong | Inquiry |
701911-46-8 / 1-ethyl-3,5-dimethylpyrazole-4-carbaldehyde
Basic Information
CAS
701911-46-8
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
InChI
InChI=1S/C8H12N2O/c1-4-10-7(3)8(5-11)6(2)9-10/h5H,4H2,1-3H3
InChIKey
NDKOKWXOWTVYJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.76
TPSA
34.89
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
0.8
Consensus LogP
1.1
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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