Bufotaline

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Names

[ CAS No. ]:
471-95-4

[ Name ]:
Bufotaline

[Synonym ]:
Bufotaline
Bufotalin std.
16-(Acetyloxy)-3,14-dihydroxybufa-20,22-dienolide
BUFOTALIN(SH)
BUFOTALIN SULFATE
Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)-
(3b,5b,16b)-16-(Acetyloxy)-3,14-dihydroxybufa-20,22-dienolide
(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate
5β-Bufa-20,22-dienolide, 3β,14,16β-trihydroxy-, 16-acetate (8CI)
Bufotalin
3b,14,16b-Trihydroxy-5b-bufa-20,22-dienolide 16-Acetate
(3β,5β,16β)-16-Acetoxy-3,14-dihydroxybufa-20,22-dienolide

Chemical & Physical Properties

[ Density]:
1.3±0.1 g/cm3

[ Boiling Point ]:
591.7±50.0 °C at 760 mmHg

[ Melting Point ]:
223°C (rough estimate)

[ Molecular Formula ]:
C26H36O6

[ Molecular Weight ]:
444.560

[ Flash Point ]:
195.8±23.6 °C

[ Exact Mass ]:
444.251190

[ PSA ]:
96.97000

[ LogP ]:
2.54

[ Vapour Pressure ]:
0.0±3.8 mmHg at 25°C

[ Index of Refraction ]:
1.587

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EI3150000
CHEMICAL NAME :
5-beta-Bufa-20,22-dienolide, 3-beta,14,16-beta-trihydroxy-, 16-acetate
CAS REGISTRY NUMBER :
471-95-4
LAST UPDATED :
199109
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C26-H36-O6
MOLECULAR WEIGHT :
444.62
WISWESSER LINE NOTATION :
L E5 B666TJ A1 E1 GOV1 IQ OQ F- ET6OVJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
400 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CTOXAO Clinical Toxicology. (New York, NY) V.1-18, 1968-81. For publisher information, see JTCTDW. Volume(issue)/page/year: 4,331,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4130 ug/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - antipsychotic
REFERENCE :
CPBTAL Chemical and Pharmaceutical Bulletin. (Japan Pub. Trading Co., USA, 1255 Howard St., San Francisco, CA 94103) V.6- 1958- Volume(issue)/page/year: 24,1714,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1131 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PHUZBI Pharmazie in Unserer Zeit. (VCH Pub., Inc., 303 N.W. 12th Ave., Deerfield Beach, FL 33441) V.1- 1972- Volume(issue)/page/year: 13,129,1984
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
980 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 152,571,1958
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
360 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 152,571,1958
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
136 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 74,223,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
130 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PHUZBI Pharmazie in Unserer Zeit. (VCH Pub., Inc., 303 N.W. 12th Ave., Deerfield Beach, FL 33441) V.1- 1972- Volume(issue)/page/year: 13,129,1984
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
1200 ug/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: 86,138,1920

Safety Information

[ RIDADR ]:
UN 3172

[ Packaging Group ]:
II

[ Hazard Class ]:
6.1(a)

[ HS Code ]:
29329990

Related Compounds

  • 4-({2-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]cyclopropyl}formamido)but-2-enoic acid
  • (2R,4R)-1-{2-[3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclobutyl]acetyl}-4-hydroxypyrrolidine-2-carboxylic acid
  • 2-(2-{2-[3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclobutyl]acetamido}ethoxy)acetic acid
  • 3-{N-ethyl-2-[3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclobutyl]acetamido}-2-methylpropanoic acid
  • 2-{2-[3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclobutyl]acetamido}-5-methoxypentanoic acid
  • 5-{[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-methoxypropanamido]methyl}-1-methyl-1H-pyrazole-4-carboxylic acid
  • 5-{[4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2,2-dimethylbutanamido]methyl}-1,3-oxazole-4-carboxylic acid
  • 5-{[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(methoxymethyl)propanamido]methyl}-1,3-oxazole-4-carboxylic acid
  • 5-({[3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)furan-2-yl]formamido}methyl)-1,3-oxazole-4-carboxylic acid
  • 3-[3-cyclopropyl-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
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