CAS RN: 223671-18-9
7-broMoisoquinolin-2-iuM-2-olate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250902 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS223671-18-9
- Purity/Analytical Methods: >99.0%
223671-18-9 / 7-bromo-2-oxidoisoquinolin-2-ium
Basic Information
CAS
223671-18-9
Multi CAS
No
Molecular Formula
C9H6BrNO
Molecular Weight
224.050000
Exact Mass
222.963280
SMILES
C1=CC(=CC2=C1C=C[N+](=C2)[O-])Br
InChI
InChI=1S/C9H6BrNO/c10-9-2-1-7-3-4-11(12)6-8(7)5-9/h1-6H
InChIKey
QLRDQGRZLHHBPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
50.61
TPSA
26.94
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
0.9
Consensus LogP
1.7
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
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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