1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

• ChemBase ID: 304090
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(c(cc2c(c1)C=CC(O2)(C)C)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2C=CC(Oc2cc1O)(C)C
• InChI: InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
• InChIKey: SVUVYHFYZBCYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
• IUPAC Traditional name: eupatoriochromene
• Synonyms: De-O-methylencecalin; Eupatoriochromene

Database IDs

• CAS Number: 19013-03-7

CALCULATED PROPERTIES

• Acid pKa: 9.150975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7778552
• LogD (pH = 7.4): 2.7703717
• Log P: 2.7779515
• Molar Refractivity: 62.8351 cm^3
• Polarizability: 23.652721 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0