CAS RN: 398489-25-3
3-HYDROXY-3-PHENYLAZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- Product code: SSC-147610
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 |
398489-25-3 / tert-butyl 3-hydroxy-3-phenylazetidine-1-carboxylate
Basic Information
CAS
398489-25-3
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
InChI
InChI=1S/C14H19NO3/c1-13(2,3)18-12(16)15-9-14(17,10-15)11-7-5-4-6-8-11/h4-8,17H,9-10H2,1-3H3
InChIKey
RDFFQIULSPDBAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.15
TPSA
49.77
LogP / Solubility
WLOGP
2.12
MLOGP
1.88
XLogP3
1.6
Consensus LogP
1.87
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-2.73
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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