CAS RN: 1167056-22-5
6-tert-Butyl 1H-indazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260407 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1167056-22-5
- Purity/Analytical Methods: >99.0%
1167056-22-5 / 6-tert-butyl-1H-indazole
6-tert-butyl-1H-indazole | 6-(tert-Butyl)-1H-indazole | 1H-Indazole, 6-(1,1-dimethylethyl)-
Basic Information
CAS
1167056-22-5
Multi CAS
No
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
SMILES
CC(C)(C)C1=CC2=C(C=C1)C=NN2
InChI
InChI=1S/C11H14N2/c1-11(2,3)9-5-4-8-7-12-13-10(8)6-9/h4-7H,1-3H3,(H,12,13)
InChIKey
USDLOQNSGBTYCH-UHFFFAOYSA-N
Synonyms
6-tert-butyl-1H-indazole
6-(tert-Butyl)-1H-indazole
1H-Indazole, 6-(1,1-dimethylethyl)-
SCHEMBL84508
SCHEMBL17531303
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.79
TPSA
28.68
LogP / Solubility
WLOGP
2.86
MLOGP
2.51
XLogP3
3.4
Consensus LogP
2.92
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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