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CAS 134271-94-6 3-methyl-4-nitro-1H-indole molecular structure lightbox
CAS RN: 134271-94-6

3-methyl-4-nitro-1H-indole

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250416 250mg In stock Inquiry
Batchno.20250418 50mg In stock Inquiry
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Batchno.20251224 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS134271-94-6
  • Purity/Analytical Methods: >99.0%
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134271-94-6 / 3-methyl-4-nitro-1H-indole

Standard CAS: 134271-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134271-94-6
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
CC1=CNC2=C1C(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O2/c1-6-5-10-7-3-2-4-8(9(6)7)11(12)13/h2-5,10H,1H3
InChIKey
JSMHPFAGQBYKJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.69
TPSA
58.93

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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