CAS RN: 2007909-47-7
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.20251002 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2007909-47-7
- Purity/Analytical Methods: >99.0%
2007909-47-7 / 3-methyl-3,6-diazabicyclo[3.2.0]heptane;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
2007909-47-7
Multi CAS
No
Molecular Formula
C10H14F6N2O4
Molecular Weight
340.220000
Exact Mass
340.085776
SMILES
CN1CC2CNC2C1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H12N2.2C2HF3O2/c1-8-3-5-2-7-6(5)4-8;2*3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;2*(H,6,7)
InChIKey
CRGCMZWRDOZTIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
60.16
TPSA
89.87
LogP / Solubility
WLOGP
0.79
MLOGP
0.71
XLogP3
0.79
Consensus LogP
0.76
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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