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CAS 136039-69-5 1,3-Phenylenebis[(4-bromophenyl)methanone] molecular structure lightbox
CAS RN: 136039-69-5

1,3-Phenylenebis[(4-bromophenyl)methanone]

  • Product code: SSC-044660
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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 136039-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

136039-69-5 / [3-(4-bromobenzoyl)phenyl]-(4-bromophenyl)methanone

Standard CAS: 136039-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136039-69-5
Multi CAS
No
Molecular Formula
C20H12Br2O2
Molecular Weight
444.100000
Exact Mass
443.918360
SMILES
C1=CC(=CC(=C1)C(=O)C2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H12Br2O2/c21-17-8-4-13(5-9-17)19(23)15-2-1-3-16(12-15)20(24)14-6-10-18(22)11-7-14/h1-12H
InChIKey
JDPOXTQVRADMMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
101.59
TPSA
34.14

LogP / Solubility

WLOGP
5.67
MLOGP
5.02
XLogP3
6
Consensus LogP
5.56
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
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)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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