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CAS RN: 1352394-34-3
5-Nitro-indole-6-carboxylic acid Methyl ester
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.20250228 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1352394-34-3
- Purity/Analytical Methods: >99.0%
1352394-34-3 / methyl 5-nitro-1H-indole-6-carboxylate
Basic Information
CAS
1352394-34-3
Multi CAS
No
Molecular Formula
C10H8N2O4
Molecular Weight
220.180000
Exact Mass
220.048407
SMILES
COC(=O)C1=C(C=C2C=CNC2=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O4/c1-16-10(13)7-5-8-6(2-3-11-8)4-9(7)12(14)15/h2-5,11H,1H3
InChIKey
LGUKSZPNFDTWKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.29
TPSA
85.23
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
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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