CAS RN: 289685-81-0
2,3,6-Trimethyl-5-nitro-1H-indole
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.20260413 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS289685-81-0
- Purity/Analytical Methods: >99.0%
289685-81-0 / 2,3,6-trimethyl-5-nitro-1H-indole
Basic Information
CAS
289685-81-0
Multi CAS
No
Molecular Formula
C11H12N2O2
Molecular Weight
204.220000
Exact Mass
204.089878
InChI
InChI=1S/C11H12N2O2/c1-6-4-10-9(5-11(6)13(14)15)7(2)8(3)12-10/h4-5,12H,1-3H3
InChIKey
UOTLCGIMBYJWGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.16
TPSA
58.93
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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