7-hydroxy-4-(hydroxymethyl)-2H-chromen-2-one

• ChemBase ID: 262267
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12oc(=O)cc(c1ccc(c2)O)CO
• Canonical SMILES: OCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C10H8O4/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,11-12H,5H2
• InChIKey: IWPNSXBCZANXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(hydroxymethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(hydroxymethyl)chromen-2-one
• Synonyms: 7-hydroxy-4-(hydroxymethyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD12137952
• PubChem SID: 164318177
• PubChem CID: 19905797

CALCULATED PROPERTIES

• Acid pKa: 7.7073994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49574932
• LogD (pH = 7.4): 0.32580268
• Log P: 0.49841774
• Molar Refractivity: 49.5862 cm^3
• Polarizability: 18.8017 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.585

Product Information

• Purity: 95%