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CAS 942189-39-1 3-bromo-5-nitro-1-trityl-1H-indazole molecular structure lightbox
CAS RN: 942189-39-1

3-bromo-5-nitro-1-trityl-1H-indazole

  • Product code: SSC-208814
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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 942189-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

942189-39-1 / 3-bromo-5-nitro-1-tritylindazole

Standard CAS: 942189-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
942189-39-1
Multi CAS
No
Molecular Formula
BC26H18O2Rn3
Molecular Weight
484.300000
Exact Mass
483.058240
InChI
InChI=1S/C26H18BrN3O2/c27-25-23-18-22(30(31)32)16-17-24(23)29(28-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKey
PDUHZXZECHMGLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
27
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
128.69
TPSA
60.96

LogP / Solubility

WLOGP
6.55
MLOGP
5.8
XLogP3
7.2
Consensus LogP
6.52
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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