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67268-43-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:179830 http://www.chembase.cn/molecule-179830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
67268-43-3
PubChem SID
164235740
PubChem CID
68872

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 68872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.153166  LogD (pH = 7.4) 2.153166 
Log P 2.153166  Molar Refractivity 59.874 cm3
Polarizability 22.641111 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Application(s)
Analgesic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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