CAS RN: 864248-52-2
tert-butyl 3-(4-benzylpiperazin-1-yl)azetidine-1-carboxylate
- Product code: SSC-195447
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 | Beijing | Inquiry |
864248-52-2 / tert-butyl 3-(4-benzylpiperazin-1-yl)azetidine-1-carboxylate
Basic Information
CAS
864248-52-2
Multi CAS
No
Molecular Formula
C19H29N3O2
Molecular Weight
331.500000
Exact Mass
331.225977
InChI
InChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-14-17(15-22)21-11-9-20(10-12-21)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKey
KGUZUYZEIDOZDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
94.89
TPSA
36.02
LogP / Solubility
WLOGP
2.42
MLOGP
2.15
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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