6-methoxy-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 304270
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)OC(=O)C)OC
• Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC(=O)C
• InChI: InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3
• InChIKey: HYCLWDHZALFLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 6-methoxy-2-oxochromen-7-yl acetate
• Synonyms: NPD; Scopoletin acetate

Database IDs

• CAS Number: 56795-51-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2329494
• LogD (pH = 7.4): 1.2329494
• Log P: 1.2329494
• Molar Refractivity: 59.1442 cm^3
• Polarizability: 22.705645 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.