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CAS 96546-77-9 5-bromo-1-(p-toluenesulfonyl)-1H-indole molecular structure lightbox
CAS RN: 96546-77-9

5-bromo-1-(p-toluenesulfonyl)-1H-indole

  • Product code: SSC-212036
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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 96546-77-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

96546-77-9 / 5-bromo-1-(4-methylphenyl)sulfonylindole

Standard CAS: 96546-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96546-77-9
Multi CAS
No
Molecular Formula
BC15H12O2RnS
Molecular Weight
350.200000
Exact Mass
348.977210
InChI
InChI=1S/C15H12BrNO2S/c1-11-2-5-14(6-3-11)20(18,19)17-9-8-12-10-13(16)4-7-15(12)17/h2-10H,1H3
InChIKey
CMQRWXUQAKCCAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
83.4
TPSA
39.07

LogP / Solubility

WLOGP
3.95
MLOGP
3.49
XLogP3
4.3
Consensus LogP
3.91
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

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

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