![CAS 733757-89-6 TERT-BUTYL 3-(TRIFLUOROMETHYL)-1,4,5,7-TETRAHYDRO-6H-PYRAZOLO[3,4-C]PYRIDINE-6-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/733757-89-6.gif)
CAS RN: 733757-89-6
TERT-BUTYL 3-(TRIFLUOROMETHYL)-1,4,5,7-TETRAHYDRO-6H-PYRAZOLO[3,4-C]PYRIDINE-6-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-182846
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 |
733757-89-6 / tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
Basic Information
CAS
733757-89-6
Multi CAS
No
Molecular Formula
C12F3H16N3O2
Molecular Weight
291.270000
Exact Mass
291.119461
InChI
InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-7-8(6-18)16-17-9(7)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
InChIKey
XMKZXGSZQPUXKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.94
TPSA
58.22
LogP / Solubility
WLOGP
2.72
MLOGP
2.41
XLogP3
1.9
Consensus LogP
2.34
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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