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 |
2007909-01-3 / 3-fluoro-3-(methoxymethyl)azetidine;2,2,2-trifluoroacetic acid
Basic Information
CAS
2007909-01-3
Multi CAS
No
Molecular Formula
C7H11F4NO3
Molecular Weight
233.160000
Exact Mass
233.067506
SMILES
COCC1(CNC1)F.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C5H10FNO.C2HF3O2/c1-8-4-5(6)2-7-3-5;3-2(4,5)1(6)7/h7H,2-4H2,1H3;(H,6,7)
InChIKey
ZITBMDXKDNBRTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.28
TPSA
58.56
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.58
Consensus LogP
0.56
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.89
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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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