4-hydroxy-2-oxo-2H-chromene-3-carbaldehyde

• ChemBase ID: 57404
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: c1ccc2c(c1)c(c(c(=O)o2)C=O)O
• Canonical SMILES: O=Cc1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C10H6O4/c11-5-7-9(12)6-3-1-2-4-8(6)14-10(7)13/h1-5,12H
• InChIKey: WNIIGYLAWCFYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-oxo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-hydroxy-2-oxochromene-3-carbaldehyde
• Synonyms: 4-Hydroxy-2-oxo-2H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 51751-34-9
• MDL Number: MFCD00100849
• PubChem SID: 162062167
• PubChem CID: 10261912

CALCULATED PROPERTIES

• Acid pKa: 5.231619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.00400088
• LogD (pH = 7.4): -1.6271496
• Log P: 0.45843956
• Molar Refractivity: 48.5898 cm^3
• Polarizability: 18.271109 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false