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CAS 205046-59-9 5-Nitroquinoline-8-carbonitrile molecular structure lightbox
CAS RN: 205046-59-9

5-Nitroquinoline-8-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250226 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS205046-59-9
  • Purity/Analytical Methods: >99.0%
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205046-59-9 / 5-nitroquinoline-8-carbonitrile

Standard CAS: 205046-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205046-59-9
Multi CAS
No
Molecular Formula
C10H5N3O2
Molecular Weight
199.170000
Exact Mass
199.038176
SMILES
C1=CC2=C(C=CC(=C2N=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C10H5N3O2/c11-6-7-3-4-9(13(14)15)8-2-1-5-12-10(7)8/h1-5H
InChIKey
UBENFVCBHLLYSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.11
TPSA
79.82

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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