![CAS 1246652-29-8 tert-butyl 3′-amino-1’h-spiro[cyclobutane-1,6′-pyrrolo[3,4-c]pyrazole]-5′(4’h)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1246652-29-8.gif)
CAS RN: 1246652-29-8
tert-butyl 3′-amino-1’h-spiro[cyclobutane-1,6′-pyrrolo[3,4-c]pyrazole]-5′(4’h)-carboxylate
- Product code: SSC-028760
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1246652-29-8 / tert-butyl 3-aminospiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclobutane]-5-carboxylate
Basic Information
CAS
1246652-29-8
Multi CAS
No
Molecular Formula
C13H20N4O2
Molecular Weight
264.320000
Exact Mass
264.158626
SMILES
CC(C)(C)OC(=O)N1CC2=C(C13CCC3)NN=C2N
InChI
InChI=1S/C13H20N4O2/c1-12(2,3)19-11(18)17-7-8-9(15-16-10(8)14)13(17)5-4-6-13/h4-7H2,1-3H3,(H3,14,15,16)
InChIKey
KKWCSMNDIQTVNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.31
TPSA
84.24
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
0.9
Consensus LogP
1.63
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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