NAV

Nicotinaldehyde

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Nicotinaldehyde
DrugBank Accession Number
DB15905
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 107.112
Monoisotopic: 107.037113785
Chemical Formula
C6H5NO
Synonyms
  • 3-Formylpyridine
  • 3-Pyridinaldehyde
  • 3-Pyridinecarboxaldehyde
  • Nicotinic aldehyde
External IDs
  • 207-900-4
  • NSC-8952
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

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Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
840R4IDQ1T
CAS number
500-22-1
InChI Key
QJZUKDFHGGYHMC-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
IUPAC Name
pyridine-3-carbaldehyde
SMILES
[H]C(=O)C1=CN=CC=C1

References

General References
Not Available
KEGG Compound
C07327
ChemSpider
9943
BindingDB
50026863
ChEBI
28345
ChEMBL
CHEMBL268493
ZINC
ZINC000000158588

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
SolutionCutaneous
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility187.0 mg/mLALOGPS
logP0.2ALOGPS
logP0.47Chemaxon
logS0.24ALOGPS
pKa (Strongest Basic)3.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area29.96 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity30.49 m3·mol-1Chemaxon
Polarizability10.36 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-2828bc3c61c75e1316ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-c35f18a3d953531f7aa5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9200000000-2035f6eb899a8a7b4fde
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-1ad4b97d6b958809a15f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-16707aa98999b4966243
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-16385b7d4edffb4bc79e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-115.7483173
predicted
DarkChem Lite v0.1.0
[M-H]-119.13971
predicted
DeepCCS 1.0 (2019)
[M+H]+116.5154173
predicted
DarkChem Lite v0.1.0
[M+H]+121.808174
predicted
DeepCCS 1.0 (2019)
[M+Na]+115.8221173
predicted
DarkChem Lite v0.1.0
[M+Na]+130.36841
predicted
DeepCCS 1.0 (2019)

Drug created at November 20, 2020 14:01 / Updated at November 23, 2020 17:32