CAS RN: 1909327-86-1
3-(2,2-difluoroethyl)azetidine hydrochloride
- Product code: SSC-089466
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 |
1909327-86-1 / 3-(2,2-difluoroethyl)azetidine;hydrochloride
Basic Information
CAS
1909327-86-1
Multi CAS
No
Molecular Formula
C5H10ClF2N
Molecular Weight
157.590000
Exact Mass
157.046983
SMILES
C1C(CN1)CC(F)F.Cl
InChI
InChI=1S/C5H9F2N.ClH/c6-5(7)1-4-2-8-3-4;/h4-5,8H,1-3H2;1H
InChIKey
YPNOBMHLBKBHFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.23
TPSA
12.03
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
1.28
Consensus LogP
1.23
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.77
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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