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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
133546-43-7 / 1,3,5,7-tetrabromonaphthalene-2,6-diol
Basic Information
CAS
133546-43-7
Multi CAS
No
Molecular Formula
C10H4Br4O2
Molecular Weight
475.750000
Exact Mass
475.690380
SMILES
C1=C2C(=C(C(=C1Br)O)Br)C=C(C(=C2Br)O)Br
InChI
InChI=1S/C10H4Br4O2/c11-5-1-3-4(8(14)9(5)15)2-6(12)10(16)7(3)13/h1-2,15-16H
InChIKey
ZQPBPAPLDFPASW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
78.08
TPSA
40.46
LogP / Solubility
WLOGP
5.3
MLOGP
4.7
XLogP3
5.2
Consensus LogP
5.07
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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