CAS RN: 2088458-39-1
tert-butyl 3-oxo-2,3-dihydro-1H-pyrazole-1-carboxylate
- Product code: SSC-098142
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2088458-39-1 / tert-butyl 5-oxo-1H-pyrazole-2-carboxylate
Basic Information
CAS
2088458-39-1
Multi CAS
No
Molecular Formula
C8H12N2O3
Molecular Weight
184.190000
Exact Mass
184.084792
SMILES
CC(C)(C)OC(=O)N1C=CC(=O)N1
InChI
InChI=1S/C8H12N2O3/c1-8(2,3)13-7(12)10-5-4-6(11)9-10/h4-5H,1-3H3,(H,9,11)
InChIKey
NJBGXPJITDKQPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.68
TPSA
64.09
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.5
Consensus LogP
0.77
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-3.16
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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