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: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
54523-47-6 / 1,3-bis(4-bromophenyl)propan-1-one
Basic Information
CAS
54523-47-6
Multi CAS
Yes
Molecular Formula
C15H12BR2O
Molecular Weight
368.060000
Exact Mass
367.923440
InChI
InChI=1S/C15H12Br2O/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-2,4-9H,3,10H2
InChIKey
PQDQAUVBWSUMMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
80.94
TPSA
17.07
LogP / Solubility
WLOGP
5.03
MLOGP
4.44
XLogP3
4.9
Consensus LogP
4.79
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble
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)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
Benzyl 4-Hydroxyphenyl Ketone
- CAS RN: 2491-32-9
- Product Code: ICTB4722
- Purity/Analytical method: >98.0%(GC)(T)
-
-
3-Hexadecanone
- CAS RN: 18787-64-9
- Product Code: ICTH0565
- Purity/Analytical method: >98.0%(GC)
-
