![CAS 398491-61-7 TERT-BUTYL 3-AMINO-6,6-DIMETHYL-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(1H)-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/398491-61-7.gif)
CAS RN: 398491-61-7
TERT-BUTYL 3-AMINO-6,6-DIMETHYL-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(1H)-CARBOXYLATE
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.20260601 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-147619
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: 1g, 0.25g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
398491-61-7 / tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
Basic Information
CAS
398491-61-7
Multi CAS
Yes
Molecular Formula
C12H20N4O2
Molecular Weight
252.310000
Exact Mass
252.158626
InChI
InChI=1S/C12H20N4O2/c1-11(2,3)18-10(17)16-6-7-8(12(16,4)5)14-15-9(7)13/h6H2,1-5H3,(H3,13,14,15)
InChIKey
XOQXOJPUZGHMLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.8
TPSA
84.24
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
0.7
Consensus LogP
1.48
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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