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CAS 1467060-13-4 5-bromo-1H-Indole-6-carbonitrile molecular structure lightbox
CAS RN: 1467060-13-4

5-bromo-1H-Indole-6-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1467060-13-4
  • Purity/Analytical Methods: >99.0%
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1467060-13-4 / 5-bromo-1H-indole-6-carbonitrile

Standard CAS: 1467060-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1467060-13-4
Multi CAS
No
Molecular Formula
C9H5BrN2
Molecular Weight
221.050000
Exact Mass
219.963610
SMILES
C1=CNC2=CC(=C(C=C21)Br)C#N
InChI
InChI=1S/C9H5BrN2/c10-8-3-6-1-2-12-9(6)4-7(8)5-11/h1-4,12H
InChIKey
HDZRTSRDAYQVQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.71
TPSA
39.58

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.5
Consensus LogP
2.59
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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