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CAS 345924-29-0 1-(4-Bromophenyl)pyrene molecular structure lightbox
CAS RN: 345924-29-0

1-(4-Bromophenyl)pyrene

  • Product code: SSC-141099
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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 345924-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

345924-29-0 / 1-(4-bromophenyl)pyrene

Standard CAS: 345924-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
345924-29-0
Multi CAS
No
Molecular Formula
C22H13BR
Molecular Weight
357.200000
Exact Mass
356.020060
InChI
InChI=1S/C22H13Br/c23-18-10-6-14(7-11-18)19-12-8-17-5-4-15-2-1-3-16-9-13-20(19)22(17)21(15)16/h1-13H
InChIKey
ASTYOSSWOHFFQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
22
Rotatable bonds
1
Molar refractivity
103.28
TPSA
0.0000

LogP / Solubility

WLOGP
7.01
MLOGP
6.19
XLogP3
7.3
Consensus LogP
6.83
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
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)
0.08

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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