CAS RN: 398489-28-6
1-Azetidinecarboxylicacid,3-ethyl-3-hydroxy-,1,1-dimethylethylester(9CI)
- Product code: SSC-147612
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 | Shenzhen | Inquiry |
398489-28-6 / tert-butyl 3-ethyl-3-hydroxyazetidine-1-carboxylate
Basic Information
CAS
398489-28-6
Multi CAS
No
Molecular Formula
C10H19NO3
Molecular Weight
201.260000
Exact Mass
201.136493
InChI
InChI=1S/C10H19NO3/c1-5-10(13)6-11(7-10)8(12)14-9(2,3)4/h13H,5-7H2,1-4H3
InChIKey
SSZFIDSJDFVTML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.05
TPSA
49.77
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
1
Consensus LogP
1.2
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-2.97
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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