CAS RN: 1260672-41-0
tert-butyl 3-(1H-imidazol-2-yl)piperidine-1-carboxylate
- Product code: SSC-031890
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 |
1260672-41-0 / tert-butyl 3-(1H-imidazol-2-yl)piperidine-1-carboxylate
Basic Information
CAS
1260672-41-0
Multi CAS
No
Molecular Formula
C13H21N3O2
Molecular Weight
251.320000
Exact Mass
251.163377
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=NC=CN2
InChI
InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-4-5-10(9-16)11-14-6-7-15-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKey
MNDQVEBOPUBTAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.37
TPSA
58.22
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
1.5
Consensus LogP
2.08
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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