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 | Beijing | Inquiry |
2173992-45-3 / 6-methyl-2,6-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
2173992-45-3
Multi CAS
No
Molecular Formula
C11H16F6N2O4
Molecular Weight
354.250000
Exact Mass
354.101426
SMILES
CN1CCC2(C1)CNC2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C7H14N2.2C2HF3O2/c1-9-3-2-7(6-9)4-8-5-7;2*3-2(4,5)1(6)7/h8H,2-6H2,1H3;2*(H,6,7)
InChIKey
WZUPAKCDYOZOTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.82
H-bond acceptors
4
H-bond donors
3
Molar refractivity
64.8
TPSA
89.87
LogP / Solubility
WLOGP
1.18
MLOGP
1.06
XLogP3
1.18
Consensus LogP
1.14
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
(5-methyl-1,3-oxazol-2-yl)methanamine hydrochloride
- CAS RN: 2173992-46-4
- Product Code: SSC-104960
-
6,7-dibromo-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
- CAS RN: 2173992-47-5
- Product Code: SSC-104961
-
bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate)
- CAS RN: 2173992-48-6
- Product Code: SSC-104962
-
-
(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidine hydrochloride
- CAS RN: 2173996-75-1
- Product Code: SSC-104968
-
![CAS 2173992-47-5 6,7-dibromo-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173992-47-5.png)
![CAS 2173992-48-6 bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173992-48-6.png)
