CAS RN: 1187211-61-5
5-NITRO-6-(TRIFLUOROMETHYL)-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.20250508 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1187211-61-5
- Purity/Analytical Methods: >99.0%
1187211-61-5 / 5-nitro-6-(trifluoromethyl)-1H-indazole
5-nitro-6-(trifluoromethyl)-1H-indazole | MFCD27993272 | SCHEMBL12901049
Basic Information
CAS
1187211-61-5
Multi CAS
No
Molecular Formula
C8H4F3N3O2
Molecular Weight
231.130000
Exact Mass
231.025561
SMILES
C1=C2C=NNC2=CC(=C1[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-6-4(3-12-13-6)1-7(5)14(15)16/h1-3H,(H,12,13)
InChIKey
OJSUOQSOZAAODK-UHFFFAOYSA-N
Synonyms
5-nitro-6-(trifluoromethyl)-1H-indazole
MFCD27993272
SCHEMBL12901049
SCHEMBL31221943
OJSUOQSOZAAODK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.75
TPSA
71.82
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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