CAS RN: 182184-81-2
4-BROMO-1-NITRO-ISOQUINOLINE
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.20250613 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS182184-81-2
- Purity/Analytical Methods: >99.0%
182184-81-2 / 4-bromo-1-nitroisoquinoline
Basic Information
CAS
182184-81-2
Multi CAS
No
Molecular Formula
C9H5BrN2O2
Molecular Weight
253.050000
Exact Mass
251.953440
SMILES
C1=CC=C2C(=C1)C(=CN=C2[N+](=O)[O-])Br
InChI
InChI=1S/C9H5BrN2O2/c10-8-5-11-9(12(13)14)7-4-2-1-3-6(7)8/h1-5H
InChIKey
MEQNRTAXJQOUSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.1
TPSA
56.03
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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