CAS RN: 7039-76-1
2-BROMO-1-(5-BROMO-1-BENZOFURAN-2-YL)-1-ETHANONE
- Product code: SSC-180180
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
7039-76-1 / 2-bromo-1-(5-bromo-1-benzofuran-2-yl)ethanone
Basic Information
CAS
7039-76-1
Multi CAS
Yes
Molecular Formula
C10H6BR2O2
Molecular Weight
317.960000
Exact Mass
317.871410
InChI
InChI=1S/C10H6Br2O2/c11-5-8(13)10-4-6-3-7(12)1-2-9(6)14-10/h1-4H,5H2
InChIKey
CWMRSJWOSLJADM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.04
TPSA
30.21
LogP / Solubility
WLOGP
3.77
MLOGP
3.33
XLogP3
3.8
Consensus LogP
3.63
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.98
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
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