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 | Hong Kong | Inquiry |
25393-98-0 / 1,4-bis(1,2-dibromoethyl)benzene
Basic Information
CAS
25393-98-0
Multi CAS
No
Molecular Formula
C10H10Br4
Molecular Weight
449.800000
Exact Mass
449.747500
SMILES
C1=CC(=CC=C1C(CBr)Br)C(CBr)Br
InChI
InChI=1S/C10H10Br4/c11-5-9(13)7-1-2-8(4-3-7)10(14)6-12/h1-4,9-10H,5-6H2
InChIKey
KDBQQANTDCVPDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
Molar refractivity
77.37
TPSA
0.0000
LogP / Solubility
WLOGP
5.35
MLOGP
4.74
XLogP3
4.6
Consensus LogP
4.9
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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