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 |
1171172-85-2 / 1-(2-chloroethyl)azetidine;hydrochloride
1-(2-chloroethyl)azetidine hydrochloride | N-(2-Chloroethyl)azetidine hydrochloride | MFCD07368284
Basic Information
CAS
1171172-85-2
Multi CAS
No
Molecular Formula
C5H11Cl2N
Molecular Weight
156.050000
Exact Mass
155.026855
SMILES
C1CN(C1)CCCl.Cl
InChI
InChI=1S/C5H10ClN.ClH/c6-2-5-7-3-1-4-7;/h1-5H2;1H
InChIKey
PNJALMPAYLYJFL-UHFFFAOYSA-N
Synonyms
1-(2-chloroethyl)azetidine hydrochloride
N-(2-Chloroethyl)azetidine hydrochloride
MFCD07368284
1-(2-chloroethyl)azetidine;hydrochloride
1-(2-Chloro-ethyl)-azetidine hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.03
TPSA
3.24
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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