CAS RN: 1415560-24-5
tert-butyl 3-oxidanyl-3-pyridin-2-yl-azetidine-1-carboxylate
- Product code: SSC-051895
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 |
1415560-24-5 / tert-butyl 3-hydroxy-3-pyridin-2-ylazetidine-1-carboxylate
Basic Information
CAS
1415560-24-5
Multi CAS
No
Molecular Formula
C13H18N2O3
Molecular Weight
250.290000
Exact Mass
250.131742
SMILES
CC(C)(C)OC(=O)N1CC(C1)(C2=CC=CC=N2)O
InChI
InChI=1S/C13H18N2O3/c1-12(2,3)18-11(16)15-8-13(17,9-15)10-6-4-5-7-14-10/h4-7,17H,8-9H2,1-3H3
InChIKey
GHNVBSZCQKEAIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.94
TPSA
62.66
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
0.5
Consensus LogP
1.12
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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