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 | Hong Kong | Inquiry |
1236861-44-1 / 2-(azetidin-3-yl)-4-methylpyridine
Basic Information
CAS
1236861-44-1
Multi CAS
No
Molecular Formula
C9H12N2
Molecular Weight
148.200000
Exact Mass
148.100048
SMILES
CC1=CC(=NC=C1)C2CNC2
InChI
InChI=1S/C9H12N2/c1-7-2-3-11-9(4-7)8-5-10-6-8/h2-4,8,10H,5-6H2,1H3
InChIKey
NLTZLHFLKMOYPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.58
TPSA
24.92
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
0.6
Consensus LogP
0.87
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-2.86
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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- CAS RN: 1236862-38-6
- Product Code: SSC-027425
![CAS 1236862-38-6 3-[4-(TrifluoroMethyl)phenoxy]azetidine HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1236862-38-6.gif)