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CAS 192799-05-6 6-Bromo-5-chloro-1H-indole-2,3-dione molecular structure lightbox
CAS RN: 192799-05-6

6-Bromo-5-chloro-1H-indole-2,3-dione

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251208 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS192799-05-6
  • Purity/Analytical Methods: >99.0%
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192799-05-6 / 6-bromo-5-chloro-1H-indole-2,3-dione

Standard CAS: 192799-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192799-05-6
Multi CAS
No
Molecular Formula
C8H3BrClNO2
Molecular Weight
260.470000
Exact Mass
258.903570
SMILES
C1=C2C(=CC(=C1Cl)Br)NC(=O)C2=O
InChI
InChI=1S/C8H3BrClNO2/c9-4-2-6-3(1-5(4)10)7(12)8(13)11-6/h1-2H,(H,11,12,13)
InChIKey
VILDUFSHBWCWIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.11
TPSA
46.17

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

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

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