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CAS 108338-19-8 4-Nitropicolinaldehyde molecular structure lightbox
CAS RN: 108338-19-8

4-Nitropicolinaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108338-19-8
  • Purity/Analytical Methods: >99.0%
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108338-19-8 / 4-nitropyridine-2-carbaldehyde

4-Nitropicolinaldehyde | 4-Nitropyridine-2-carbaldehyde | MFCD07374896

Standard CAS: 108338-19-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108338-19-8
Multi CAS
No
Molecular Formula
C6H4N2O3
Molecular Weight
152.110000
Exact Mass
152.022192
SMILES
C1=CN=C(C=C1[N+](=O)[O-])C=O
InChI
InChI=1S/C6H4N2O3/c9-4-5-3-6(8(10)11)1-2-7-5/h1-4H
InChIKey
XWFNGAKFHUOJCQ-UHFFFAOYSA-N
Synonyms
4-Nitropicolinaldehyde 4-Nitropyridine-2-carbaldehyde MFCD07374896 2-Pyridinecarboxaldehyde, 4-nitro- SCHEMBL2085482

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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