CAS RN: 1346674-11-0
tert-butyl 3-(3-amino-1H-pyrazol-5-yl)azetidine-1-carboxylate
- Product code: SSC-042572
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 | Shenzhen | Inquiry |
1346674-11-0 / tert-butyl 3-(3-amino-1H-pyrazol-5-yl)azetidine-1-carboxylate
Basic Information
CAS
1346674-11-0
Multi CAS
No
Molecular Formula
C11H18N4O2
Molecular Weight
238.290000
Exact Mass
238.142976
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=CC(=NN2)N
InChI
InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)15-5-7(6-15)8-4-9(12)14-13-8/h4,7H,5-6H2,1-3H3,(H3,12,13,14)
InChIKey
HUWAVFVZXBJKPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.55
TPSA
84.24
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
0.6
Consensus LogP
1.03
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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