CAS RN: 2174002-18-5
3-Azetidinemethanol, 1-methyl-, hydrochloride (1:1)
- Product code: SSC-104996
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 | Hong Kong | Inquiry |
2174002-18-5 / (1-methylazetidin-3-yl)methanol;hydrochloride
Basic Information
CAS
2174002-18-5
Multi CAS
No
Molecular Formula
C5H12ClNO
Molecular Weight
137.610000
Exact Mass
137.060742
SMILES
CN1CC(C1)CO.Cl
InChI
InChI=1S/C5H11NO.ClH/c1-6-2-5(3-6)4-7;/h5,7H,2-4H2,1H3;1H
InChIKey
XLAMSKLNUALOGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.32
TPSA
23.47
LogP / Solubility
WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.04
Consensus LogP
-0.04
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-3.59
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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