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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
87-82-1 / 1,2,3,4,5,6-hexabromobenzene
Basic Information
CAS
87-82-1
Multi CAS
Yes
Molecular Formula
C6BR6
Molecular Weight
551.500000
Exact Mass
551.503880
InChI
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey
CAYGQBVSOZLICD-UHFFFAOYSA-N
Physical Properties
Melting Point
621 °F (NTP, 1992)
327 °C
Physical Description
Monoclinic needles or white powder. Insoluble in water. (NTP, 1992)
Solid; [HSDB] Powder
Appearance
MONOCLINIC NEEDLES FROM BENZENE
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Molar refractivity
72.64
TPSA
0.0000
LogP / Solubility
WLOGP
6.26
MLOGP
5.55
XLogP3
6.1
Consensus LogP
5.97
Log S (ESOL)
-7.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.64
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
1.5
