CAS RN: 198878-42-1
Quinoline N-Oxide Hydrate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250328 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: ICTQ0072
- Purity/Analytical Methods: >97.0%(T)
198878-42-1 / 1-oxidoquinolin-1-ium;hydrate
Basic Information
CAS
198878-42-1
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
SMILES
C1=CC=C2C(=C1)C=CC=[N+]2[O-].O
InChI
InChI=1S/C9H7NO.H2O/c11-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2
InChIKey
CUSWDTBBCIXCRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.52
TPSA
58.44
LogP / Solubility
WLOGP
0.65
MLOGP
0.57
XLogP3
0.65
Consensus LogP
0.62
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
