2-oxo-1,2-dihydropyridine-3-carbaldehyde

• ChemBase ID: 40936
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: c1(c(=O)[nH]ccc1)C=O
• Canonical SMILES: O=c1c(C=O)ccc[nH]1
• InChI: InChI=1S/C6H5NO2/c8-4-5-2-1-3-7-6(5)9/h1-4H,(H,7,9)
• InChIKey: DNTYEVWEOFZXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-oxo-1H-pyridine-3-carbaldehyde
• Synonyms: 2-Oxo-1,2-dihydro-3-pyridinecarbaldehyde

Database IDs

• CAS Number: 36404-89-4
• MDL Number: MFCD07698588
• PubChem SID: 162045699
• PubChem CID: 7062196

CALCULATED PROPERTIES

• Acid pKa: 10.8571825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.554513
• LogD (pH = 7.4): -0.55464554
• Log P: -0.55451125
• Molar Refractivity: 33.1942 cm^3
• Polarizability: 11.885256 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%