CAS RN: 1253789-76-2
tert-butyl 4-(5-aminoisoxazol-3-yl)piperidine-1-carboxylate
- Product code: SSC-030077
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 |
1253789-76-2 / tert-butyl 4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carboxylate
Basic Information
CAS
1253789-76-2
Multi CAS
No
Molecular Formula
C13H21N3O3
Molecular Weight
267.320000
Exact Mass
267.158292
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=NOC(=C2)N
InChI
InChI=1S/C13H21N3O3/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)10-8-11(14)19-15-10/h8-9H,4-7,14H2,1-3H3
InChIKey
UACKAWXFALKHES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.7
TPSA
81.59
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
1.5
Consensus LogP
1.99
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.67
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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