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: ≥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 |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
25006-88-6 / 2-bromo-1,3-bis(bromomethyl)benzene
Basic Information
CAS
25006-88-6
Multi CAS
No
Molecular Formula
C8H7Br3
Molecular Weight
342.850000
Exact Mass
341.807740
SMILES
C1=CC(=C(C(=C1)CBr)Br)CBr
InChI
InChI=1S/C8H7Br3/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3H,4-5H2
InChIKey
HSYMWXREIPJGHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
Molar refractivity
59.4
TPSA
0.0000
LogP / Solubility
WLOGP
4.24
MLOGP
3.75
XLogP3
3.7
Consensus LogP
3.9
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
