CAS RN: 2173090-18-9
bis(trifluoroacetic acid)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2173090-18-9
- Purity/Analytical Methods: >99.0%
2173090-18-9 / (3-methoxyazetidin-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
2173090-18-9
Multi CAS
No
Molecular Formula
C9H14F6N2O5
Molecular Weight
344.210000
Exact Mass
344.080691
SMILES
COC1(CNC1)CN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C5H12N2O.2C2HF3O2/c1-8-5(2-6)3-7-4-5;2*3-2(4,5)1(6)7/h7H,2-4,6H2,1H3;2*(H,6,7)
InChIKey
FZAVXCXWUPBVPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
59.05
TPSA
121.88
LogP / Solubility
WLOGP
0.2
MLOGP
0.19
XLogP3
0.2
Consensus LogP
0.2
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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