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CAS 51417-57-3 Ethanedione, bis(2-bromophenyl)- molecular structure lightbox
CAS RN: 51417-57-3

Ethanedione, bis(2-bromophenyl)-

  • Product code: SSC-158254
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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 51417-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

51417-57-3 / 1,2-bis(2-bromophenyl)ethane-1,2-dione

Standard CAS: 51417-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51417-57-3
Multi CAS
No
Molecular Formula
C14H8BR2O2
Molecular Weight
368.020000
Exact Mass
367.887060
InChI
InChI=1S/C14H8Br2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
InChIKey
QYBUJGSLRBEAFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
76.95
TPSA
34.14

LogP / Solubility

WLOGP
4.28
MLOGP
3.78
XLogP3
4.3
Consensus LogP
4.12
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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