4-methyl-7-(prop-2-yn-1-yloxy)-2H-chromen-2-one

• ChemBase ID: 179830
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC#C)C
• Canonical SMILES: C#CCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C13H10O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h1,4-5,7-8H,6H2,2H3
• InChIKey: NTNZDKLXIBVSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(prop-2-yn-1-yloxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(prop-2-yn-1-yloxy)-2H-chromen-2-one
• Synonyms: 4-Methyl-7-(2-propynyloxy)coumarin; Algorene; Giparmen

Database IDs

• CAS Number: 67268-43-3
• PubChem SID: 164235740
• PubChem CID: 68872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.153166
• LogD (pH = 7.4): 2.153166
• Log P: 2.153166
• Molar Refractivity: 59.874 cm^3
• Polarizability: 22.641111 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Analgesic

REFERENCES

• Ger. Pat., 1978, UNICLER, 2 751 921; CA, 89, 109099c, (synth, pharmacol)
• Toffoli, P. et al., Acta Cryst. C, 1985, 41, 933, (cryst struct)
• Rodighiero, P. et al., J. Het. Chem., 1987, 24, 485, (pmr, synth)
• Rao, C.P. et al., Indian J. Chem., Sect. B, 1991, 30, 666, (synth, uv, ir)