![CAS 892414-49-2 1H-Pyrrolo[2,3-b]pyridine, 4-nitro-3-(trifluoroMethyl)-, 7-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/892414-49-2.gif)
CAS RN: 892414-49-2
1H-Pyrrolo[2,3-b]pyridine, 4-nitro-3-(trifluoroMethyl)-, 7-oxide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260202 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS892414-49-2
- Purity/Analytical Methods: >99.0%
892414-49-2 / 7-hydroxy-4-nitro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
892414-49-2
Multi CAS
No
Molecular Formula
C8F3H4N3O3
Molecular Weight
247.130000
Exact Mass
247.020475
InChI
InChI=1S/C8H4F3N3O3/c9-8(10,11)4-3-12-7-6(4)5(14(16)17)1-2-13(7)15/h1-3,15H
InChIKey
ITBJCWHSRBFHDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.69
TPSA
81.19
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
1.8
Consensus LogP
1.95
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
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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