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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
206446-46-0 / tert-butyl 3-prop-2-enylazetidine-1-carboxylate
Basic Information
CAS
206446-46-0
Multi CAS
No
Molecular Formula
C11H19NO2
Molecular Weight
197.270000
Exact Mass
197.141579
SMILES
CC(C)(C)OC(=O)N1CC(C1)CC=C
InChI
InChI=1S/C11H19NO2/c1-5-6-9-7-12(8-9)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKey
NRVSFSWUHOREJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.11
TPSA
29.54
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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