![CAS 196597-77-0 4,5-Dibromo-1,2,6,7-tertahydro-8H-indeno[5,4-b]furan-8-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196597-77-0.gif)
CAS RN: 196597-77-0
4,5-Dibromo-1,2,6,7-tertahydro-8H-indeno[5,4-b]furan-8-one
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-092823
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, 1g, 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.
196597-77-0 / 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
Basic Information
CAS
196597-77-0
Multi CAS
No
Molecular Formula
C11H8Br2O2
Molecular Weight
331.990000
Exact Mass
331.887060
SMILES
C1CC(=O)C2=C1C(=C(C3=C2CCO3)Br)Br
InChI
InChI=1S/C11H8Br2O2/c12-9-5-1-2-7(14)8(5)6-3-4-15-11(6)10(9)13/h1-4H2
InChIKey
KGVRTABDPHWMPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
Molar refractivity
63.69
TPSA
26.3
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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