CAS RN: 1685-97-8
2,2-Dibromo-1H-indene-1,3(2H)-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260518 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LIND889035
1685-97-8 / 2,2-dibromoindene-1,3-dione
Basic Information
CAS
1685-97-8
Multi CAS
No
Molecular Formula
C9H4Br2O2
Molecular Weight
303.930000
Exact Mass
303.855760
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)(Br)Br
InChI
InChI=1S/C9H4Br2O2/c10-9(11)7(12)5-3-1-2-4-6(5)8(9)13/h1-4H
InChIKey
CQRUQZYEVHBSMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
55.69
TPSA
34.14
LogP / Solubility
WLOGP
2.55
MLOGP
2.26
XLogP3
2.9
Consensus LogP
2.57
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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