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CAS 104447-74-7 5-BROMO-6-NITRO-1H-INDOLE molecular structure lightbox
CAS RN: 104447-74-7

5-BROMO-6-NITRO-1H-INDOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250909 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104447-74-7
  • Purity/Analytical Methods: >99.0%
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104447-74-7 / 5-bromo-6-nitro-1H-indole

5-bromo-6-nitro-1H-indole | 1H-Indole, 5-bromo-6-nitro- | 5-Bromo-6-nitroindole

Standard CAS: 104447-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104447-74-7
Multi CAS
No
Molecular Formula
C8H5BrN2O2
Molecular Weight
241.040000
Exact Mass
239.953440
SMILES
C1=CNC2=CC(=C(C=C21)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H5BrN2O2/c9-6-3-5-1-2-10-7(5)4-8(6)11(12)13/h1-4,10H
InChIKey
PPXAIJGGCHQXBC-UHFFFAOYSA-N
Synonyms
5-bromo-6-nitro-1H-indole 1H-Indole, 5-bromo-6-nitro- 5-Bromo-6-nitroindole MFCD00466463 SCHEMBL397138

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.65
TPSA
58.93

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.17

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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