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 |
2055864-36-1 / 8-bromo-1-chlorodibenzothiophene
Basic Information
CAS
2055864-36-1
Multi CAS
No
Molecular Formula
C12H6BrClS
Molecular Weight
297.600000
Exact Mass
295.906210
SMILES
C1=CC2=C(C(=C1)Cl)C3=C(S2)C=CC(=C3)Br
InChI
InChI=1S/C12H6BrClS/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-6H
InChIKey
BMCWDXYUTUPDRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
13
H-bond acceptors
1
Molar refractivity
72.04
TPSA
28.2000
LogP / Solubility
WLOGP
5.47
MLOGP
4.83
XLogP3
5.6
Consensus LogP
5.3
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.65
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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