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

• ChemBase ID: 267350
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CO
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CO
• InChI: InChI=1S/C11H10O4/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5,12H,6H2,1H3
• InChIKey: VWIUIZNOOWXYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443494
• PubChem SID: 164323260
• PubChem CID: 609819

CALCULATED PROPERTIES

• Acid pKa: 14.93458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6443118
• LogD (pH = 7.4): 0.6443118
• Log P: 0.6443118
• Molar Refractivity: 54.0685 cm^3
• Polarizability: 20.701628 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.707

Product Information

• Purity: 95%