For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
3-Pyridinecarboxylic acid
SpectraBase Compound ID GwSEeUk12pp
InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey PVNIIMVLHYAWGP-UHFFFAOYSA-N
Mol Weight 123.11 g/mol
Molecular Formula C6H5NO2
Exact Mass 123.032028 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID K5bQ2wWplVD
Name Nicotinic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 10361-13-4 123574-58-3 16518-17-5 1976-28-9 28029-53-0 28029-54-1 36321-41-2 3789-96-6 53890-72-5 54-86-4 59-67-6 636-79-3 7069-06-9 823-77-8 99148-57-9
ChEBI ID 15940
Comments 100 mM nicotinic acid - vendor: Sigma n4126; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C6H5NO2
IUPAC Name pyridine-3-carboxylic acid; nicotinic acid
InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey PVNIIMVLHYAWGP-UHFFFAOYSA-N
KEGG Compound ID C00253
KEGG Pathways PATH: map00660 C5-Branched dibasic acid metabolism PATH: map00760 Nicotinate and nicotinamide metabolism PATH: map00960 Alkaloid biosynthesis II
PubChem Compound ID 938
SMILES C1=CC(=CN=C1)C(=O)O
Source File Reference bmse000104