CAS RN: 552333-33-2
7-BROMO-1H-ISOCHROMENE-1,3(4H)-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.20250702 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: LINB915465
552333-33-2 / 7-bromo-4H-isochromene-1,3-dione
Basic Information
CAS
552333-33-2
Multi CAS
No
Molecular Formula
C9H5BRO3
Molecular Weight
241.040000
Exact Mass
239.942210
InChI
InChI=1S/C9H5BrO3/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-2,4H,3H2
InChIKey
WANGWCBXVJULNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
48.27
TPSA
43.37
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
1.9
Consensus LogP
1.69
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
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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