1-Methyl-6-oxopyridine-3-carboxylic acid - CAS 3719-45-7
Catalog: |
BB023223 |
Product Name: |
1-Methyl-6-oxopyridine-3-carboxylic acid |
CAS: |
3719-45-7 |
Synonyms: |
1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid; 1,6-dihydro-1-methyl-6-oxo-3-pyridinecarboxylic acid |
Application: |
A metabolite of Tryptophan-niacin. |
IUPAC Name: | 1-methyl-6-oxopyridine-3-carboxylic acid |
Description: | 1-Methyl-6-oxopyridine-3-carboxylic acid is an alkaloid with anti-inflammatory activity. |
Molecular Weight: | 153.14 |
Molecular Formula: | C7H7NO3 |
Canonical SMILES: | CN1C=C(C=CC1=O)C(=O)O |
InChI: | InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11) |
InChI Key: | RGZCKPXTNJAWMR-UHFFFAOYSA-N |
Boiling Point: | 329.6±35.0°C (Predicted) |
Melting Point: | 240-245°C |
Purity: | ≥95% |
Density: | 1.381±0.06 g/cm3 (Predicted) |
Solubility: | Soluble in Dichloromethane, Methanol |
Appearance: | Pale yellow solid |
Storage: | Store at 2-8°C |
MDL: | MFCD00031002 |
LogP: | 0.08350 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
20073472 | 20100215 | Development of a hydrophilic liquid interaction chromatography-high-performance liquid chromatography-tandem mass spectrometry based stable isotope dilution analysis and pharmacokinetic studies on bioactive pyridines in human plasma and urine after coffee consumption | Analytical chemistry |
14640511 | 20031101 | Antitumor agents. 228. five new agarofurans, Reissantins A-E, and cytotoxic principles from Reissantia buchananii | Journal of natural products |
12367703 | 20021015 | Identification of N1-methyl-2-pyridone-5-carboxamide and N1-methyl-4-pyridone-5-carboxamide as components in urine extracts of individuals consuming coffee | Journal of pharmaceutical and biomedical analysis |
Complexity: | 265 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 153.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 153.042593085 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 57.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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