CAS RN: 61149-52-8
ethyl 4-methyl-7-nitro-1H-indole-2-carboxylate
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.20250305 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS61149-52-8
- Purity/Analytical Methods: >99.0%
61149-52-8 / ethyl 4-methyl-7-nitro-1H-indole-2-carboxylate
Basic Information
CAS
61149-52-8
Multi CAS
No
Molecular Formula
C12H12N2O4
Molecular Weight
248.230000
Exact Mass
248.079707
InChI
InChI=1S/C12H12N2O4/c1-3-18-12(15)9-6-8-7(2)4-5-10(14(16)17)11(8)13-9/h4-6,13H,3H2,1-2H3
InChIKey
JYZODQLAYLYUAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.65
TPSA
85.23
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.8
Consensus LogP
2.54
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
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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