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CAS 68494-29-1 1-Bromo-4-trityl-benzene molecular structure lightbox
CAS RN: 68494-29-1

1-Bromo-4-trityl-benzene

  • Product code: SSC-178210
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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: ＞97%
  • 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 68494-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

68494-29-1 / 1-bromo-4-tritylbenzene

Standard CAS: 68494-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68494-29-1
Multi CAS
No
Molecular Formula
C25H19BR
Molecular Weight
399.300000
Exact Mass
398.067010
InChI
InChI=1S/C25H19Br/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H
InChIKey
FIJIRZKOKTVVOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
4
Molar refractivity
112.45
TPSA
0.0000

LogP / Solubility

WLOGP
6.83
MLOGP
6.04
XLogP3
7.7
Consensus LogP
6.86
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
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)
-0.31

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

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