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 | Beijing | Inquiry |
2173637-40-4 / (2S)-2-(fluoromethyl)azetidine;2,2,2-trifluoroacetic acid
Basic Information
CAS
2173637-40-4
Multi CAS
No
Molecular Formula
C6H9F4NO2
Molecular Weight
203.130000
Exact Mass
203.056941
SMILES
C1CN[C@@H]1CF.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C4H8FN.C2HF3O2/c5-3-4-1-2-6-4;3-2(4,5)1(6)7/h4,6H,1-3H2;(H,6,7)/t4-;/m0./s1
InChIKey
UYIMXDUXSJWJOJ-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.07
TPSA
49.33
LogP / Solubility
WLOGP
0.95
MLOGP
0.84
XLogP3
0.95
Consensus LogP
0.91
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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