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: 100g
- 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 |
|---|---|---|---|---|
| 100g | >97% | 0 Out of Stock | Beijing | Inquiry |
35578-47-3 / 1,2-bis(4-bromophenyl)ethane-1,2-dione
Basic Information
CAS
35578-47-3
Multi CAS
No
Molecular Formula
C14H8BR2O2
Molecular Weight
368.020000
Exact Mass
367.887060
InChI
InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey
NYCBYBDDECLFPE-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
4.8
Consensus LogP
4.29
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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(ALPHA,GAMMA-BISDIPHENYLENE-BETA-PHENYLALLYL), FREE RADICAL
- CAS RN: 35585-94-5
- Product Code: starshine_CAS35585-94-5
- Purity/Analytical method: >99.0%
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