CAS RN: 1201916-87-1
4-(4-Nitro-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250723 | 250mg / 1g / 5g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-021006
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1201916-87-1 / tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
7-tert-butyl 3-ethyl 5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-3,7(8H)-dicarboxylate | ethyl 7-boc-5,6,7,8-tetrahydro-1,2,4-triazolo[4,5-a]pyrazine-3-carboxylate | MFCD11616512
Basic Information
CAS
1201916-87-1
Multi CAS
Yes
Molecular Formula
C13H20N4O4
Molecular Weight
296.320000
Exact Mass
296.148455
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C13H20N4O4/c1-13(2,3)21-12(18)15-6-4-10(5-7-15)16-9-11(8-14-16)17(19)20/h8-10H,4-7H2,1-3H3
InChIKey
JKRMWACLUFEWPC-UHFFFAOYSA-N
Synonyms
7-tert-butyl 3-ethyl 5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-3,7(8H)-dicarboxylate
ethyl 7-boc-5,6,7,8-tetrahydro-1,2,4-triazolo[4,5-a]pyrazine-3-carboxylate
MFCD11616512
7-O-tert-butyl 3-O-ethyl 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3,7-dicarboxylate
1,2,4-Triazolo[4,3-a]pyrazine-3,7(8H)-dicarboxylic acid, 5,6-dihydro-, 7-(1,1-dimethylethyl) 3-ethyl ester
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
74.96
TPSA
90.5
LogP / Solubility
WLOGP
2.36
MLOGP
2.09
XLogP3
1.4
Consensus LogP
1.95
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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