CAS RN: 1346521-27-4
tert-butyl 5-(trifluoroMethoxy)-1H-indazole-1-carboxylate
- Product code: SSC-042501
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 | Shenzhen | Inquiry |
1346521-27-4 / tert-butyl 5-(trifluoromethoxy)indazole-1-carboxylate
Basic Information
CAS
1346521-27-4
Multi CAS
No
Molecular Formula
C13H13F3N2O3
Molecular Weight
302.250000
Exact Mass
302.087827
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)OC(F)(F)F)C=N1
InChI
InChI=1S/C13H13F3N2O3/c1-12(2,3)21-11(19)18-10-5-4-9(20-13(14,15)16)6-8(10)7-17-18/h4-7H,1-3H3
InChIKey
BWWMSZUCQJXCLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
68.05
TPSA
53.35
LogP / Solubility
WLOGP
3.72
MLOGP
3.28
XLogP3
4
Consensus LogP
3.67
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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