4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol

• ChemBase ID: 305599
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1(ccc2c(c1)OCC(=C2)Cc1cc(c(cc1)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)OCC(=C2)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2
• InChIKey: HPLBTDJMPUFEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
• Synonyms: 7,3',4'-Trihydroxy-3-benzyl-2H-chromene

Database IDs

• CAS Number: 1111897-60-9

CALCULATED PROPERTIES

• Acid pKa: 9.092798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0876453
• LogD (pH = 7.4): 3.0790496
• Log P: 3.0877554
• Molar Refractivity: 76.3151 cm^3
• Polarizability: 28.878803 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder