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CAS 64201-64-5 QUINOLINE N-OXIDE HYDRATE molecular structure lightbox
CAS RN: 64201-64-5

QUINOLINE N-OXIDE HYDRATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250716 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS64201-64-5
  • Purity/Analytical Methods: >99.0%
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64201-64-5 / 1-oxidoquinolin-1-ium;hydrate

Standard CAS: 64201-64-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64201-64-5
Multi CAS
Yes
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
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

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