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CAS 1804410-06-7 6-Nitronicotinaldehyde molecular structure lightbox
CAS RN: 1804410-06-7

6-Nitronicotinaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1804410-06-7
  • Purity/Analytical Methods: >99.0%
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1804410-06-7 / 6-nitropyridine-3-carbaldehyde

Standard CAS: 1804410-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1804410-06-7
Multi CAS
No
Molecular Formula
C6H4N2O3
Molecular Weight
152.110000
Exact Mass
152.022192
SMILES
C1=CC(=NC=C1C=O)[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O3/c9-4-5-1-2-6(7-3-5)8(10)11/h1-4H
InChIKey
FJIUIBAOGRIIDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
36.28
TPSA
73.1

LogP / Solubility

WLOGP
0.8
MLOGP
0.7
XLogP3
0.5
Consensus LogP
0.67
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.08

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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