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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2007924-92-5 / 8-methyl-3,8-diazabicyclo[4.2.0]octane;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
2007924-92-5
Multi CAS
No
Molecular Formula
C11H16F6N2O4
Molecular Weight
354.250000
Exact Mass
354.101426
SMILES
CN1CC2C1CNCC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C7H14N2.2C2HF3O2/c1-9-5-6-2-3-8-4-7(6)9;2*3-2(4,5)1(6)7/h6-8H,2-5H2,1H3;2*(H,6,7)
InChIKey
DYJPMQAVAUHGMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.82
H-bond acceptors
4
H-bond donors
3
Molar refractivity
64.78
TPSA
89.87
LogP / Solubility
WLOGP
1.18
MLOGP
1.05
XLogP3
1.18
Consensus LogP
1.14
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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