2,5-Cyclohexadien-1-one,3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-

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Names

[ CAS No. ]:
114-42-1

[ Name ]:
2,5-Cyclohexadien-1-one,3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-

[Synonym ]:
Flavaspidsaeure
Flavaspidic acid
Polystichocitrin
Flavaspidic acid BB
flaspidic acid-BBBB
Toxifren
Glavaspidic acid
flavaspidic acid AB

Chemical & Physical Properties

[ Density]:
1.342g/cm3

[ Boiling Point ]:
721.9ºC at 760mmHg

[ Molecular Formula ]:
C24H30O8

[ Molecular Weight ]:
446.49000

[ Flash Point ]:
404.3ºC

[ Exact Mass ]:
446.19400

[ PSA ]:
152.36000

[ LogP ]:
4.23940

[ Vapour Pressure ]:
1.56E-21mmHg at 25°C

[ Index of Refraction ]:
1.62

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EU1400000
CHEMICAL NAME :
Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-c yclohexadien-1-yl) methyl)-2',4',6'-trihydroxy-5'-methyl-
CAS REGISTRY NUMBER :
114-42-1
BEILSTEIN REFERENCE NO. :
2068481
LAST UPDATED :
199709
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C24-H30-O8
MOLECULAR WEIGHT :
446.54
WISWESSER LINE NOTATION :
L6V DHJ BV3 CQ D1 D1 EQ F1R BQ DQ FQ C1 EV3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
690 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 25,33,1967
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
94 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 54,1362,1965
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
40 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 47,1,1902

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Formaldehyde
  • 2',4',6'-Trihydroxy-3'-methylbutyrophenone

DownStream

Related Compounds

  • 4-Amino-3-bromo-6-chloropyridine-2-carboxylic acid
  • Methyl 2-{3-azabicyclo[3.3.1]nonan-9-yl}acetate
  • 5-(p-Tolyl)-1,2,4-triazin-3(2H)-one
  • CID 20246408
  • 1-(4-Methoxy-3-pyridinyl)-2-methyl-5-phenyl-1,3,5-pentanetrione
  • 3-Benzoylamino-5-nitro-2-pyridone
  • 2-(2-Methylsulfinylphenyl)oxazolo[4,5-b]pyridine
  • N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]benzamide
  • 5-Chloro-2-phenyloxazolo[5,4-B]pyridine
  • 2-[4-([1,3]Oxazolo[5,4-b]pyridin-2-yl)phenyl]acetic acid
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