CAS RN: 54523-24-9
2,5-Bis(4-bromophenyl)-3,4-diphenylcyclopenta-2,4-dienone
- Product code: SSC-162214
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
54523-24-9 / 2,5-bis(4-bromophenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
Basic Information
CAS
54523-24-9
Multi CAS
No
Molecular Formula
C29H18BR2O
Molecular Weight
542.300000
Exact Mass
541.970390
InChI
InChI=1S/C29H18Br2O/c30-23-15-11-21(12-16-23)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(29(27)32)22-13-17-24(31)18-14-22/h1-18H
InChIKey
AZUZXBNEGFLECE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
139.8
TPSA
17.07
LogP / Solubility
WLOGP
8.32
MLOGP
7.36
XLogP3
7.8
Consensus LogP
7.83
Log S (ESOL)
-8.73
Class (ESOL)
Insoluble
Log S (Ali)
-10.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
-
-
-
-
1,4-Bisbenzil
- CAS RN: 3363-97-1
- Product Code: ICTB1480
- Purity/Analytical method: >97.0%(GC)
-
