ethyl 3-hydroxy-2-oxo-1,2,3,4-tetrahydropyridine-4-carboxylate

• ChemBase ID: 295119
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: CCOC(=O)C1C=CNC(=O)C1O
• Canonical SMILES: CCOC(=O)C1C=CNC(=O)C1O
• InChI: InChI=1S/C8H11NO4/c1-2-13-8(12)5-3-4-9-7(11)6(5)10/h3-6,10H,2H2,1H3,(H,9,11)
• InChIKey: YXTNGDXOCZIXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-2-oxo-1,2,3,4-tetrahydropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-2-oxo-3,4-dihydro-1H-pyridine-4-carboxylate
• Synonyms: 3-Hydroxy-2-oxo-1,2,3,4-tetrahydropyridine-4-carboxylic acid ethyl ester; Ethyl 3-hydroxy-2-oxo-1,2,3,4-tetrahydropyridine-4-carboxylate

Database IDs

• PubChem SID: 180680650
• PubChem CID: 70312940

CALCULATED PROPERTIES

• Acid pKa: 12.454734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1127735
• LogD (pH = 7.4): -1.1127772
• Log P: -1.1127735
• Molar Refractivity: 44.0478 cm^3
• Polarizability: 17.210007 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%