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 | Shanghai | Inquiry |
251569-98-9 / 3-(oxan-4-yl)azetidine;hydrochloride
Basic Information
CAS
251569-98-9
Multi CAS
No
Molecular Formula
C8H16ClNO
Molecular Weight
177.670000
Exact Mass
177.092042
SMILES
C1COCCC1C2CNC2.Cl
InChI
InChI=1S/C8H15NO.ClH/c1-3-10-4-2-7(1)8-5-9-6-8;/h7-9H,1-6H2;1H
InChIKey
DYINCMUIGZNOGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.15
TPSA
21.26
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
1.05
Consensus LogP
1.01
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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