2-oxo-1-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 40421
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(=O)n(ccc1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-2-5-10-6-3-4-7(8(10)11)9(12)13/h2-4,6H,1,5H2,(H,12,13)
• InChIKey: NNKVCVYNECBKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-(prop-2-en-1-yl)pyridine-3-carboxylic acid
• Synonyms: 1-Allyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 66158-33-6
• MDL Number: MFCD00140660
• PubChem SID: 162045184
• PubChem CID: 2763481

CALCULATED PROPERTIES

• Acid pKa: 4.1277456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82826006
• LogD (pH = 7.4): -2.522262
• Log P: 0.5590309
• Molar Refractivity: 48.179 cm^3
• Polarizability: 17.615307 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 127 °C; 126-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%