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CAS 259667-43-1 5-Bromo-6-chloro-1H-indole-2,3-dione molecular structure lightbox
CAS RN: 259667-43-1

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

  • Product code: SSC-122702
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 259667-43-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

259667-43-1 / 5-bromo-6-chloro-1H-indole-2,3-dione

Standard CAS: 259667-43-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259667-43-1
Multi CAS
No
Molecular Formula
C8H3BrClNO2
Molecular Weight
260.470000
Exact Mass
258.903570
SMILES
C1=C2C(=CC(=C1Br)Cl)NC(=O)C2=O
InChI
InChI=1S/C8H3BrClNO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
InChIKey
CBTNJOAZPMPZDZ-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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