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: 0.25g
- Available purity: ＞90%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞90% | 0 Out of Stock | Beijing | Inquiry |
2227199-17-7 / (3S)-3-(trifluoromethoxy)pyrrolidine;hydrochloride
Basic Information
CAS
2227199-17-7
Multi CAS
No
Molecular Formula
C5H9ClF3NO
Molecular Weight
191.580000
Exact Mass
191.032476
SMILES
C1CNC[C@H]1OC(F)(F)F.Cl
InChI
InChI=1S/C5H8F3NO.ClH/c6-5(7,8)10-4-1-2-9-3-4;/h4,9H,1-3H2;1H/t4-;/m0./s1
InChIKey
IIFGGUFFJXGABG-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.66
TPSA
21.26
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.31
Consensus LogP
1.26
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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