CAS RN: 1053656-54-4
ethyl 6-(trifluoromethyl)-1H-indazole-3-carboxylate
- Product code: SSC-007117
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 |
1053656-54-4 / ethyl 6-(trifluoromethyl)-1H-indazole-3-carboxylate
ETHYL 6-(TRIFLUOROMETHYL)-1H-INDAZOLE-3-CARBOXYLATE | Ethyl6-(trifluoromethyl)-1H-indazole-3-carboxylate | SCHEMBL26979898
Basic Information
CAS
1053656-54-4
Multi CAS
No
Molecular Formula
C11H9F3N2O2
Molecular Weight
258.200000
Exact Mass
258.061612
SMILES
CCOC(=O)C1=NNC2=C1C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C11H9F3N2O2/c1-2-18-10(17)9-7-4-3-6(11(12,13)14)5-8(7)15-16-9/h3-5H,2H2,1H3,(H,15,16)
InChIKey
ZWOVPMUDIDRACQ-UHFFFAOYSA-N
Synonyms
ETHYL 6-(TRIFLUOROMETHYL)-1H-INDAZOLE-3-CARBOXYLATE
Ethyl6-(trifluoromethyl)-1H-indazole-3-carboxylate
SCHEMBL26979898
SCHEMBL29644276
DTXSID80680900
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.05
TPSA
54.98
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
3
Consensus LogP
2.73
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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