Doxercalciferol

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Names

[ CAS No. ]:
54573-75-0

[ Name ]:
Doxercalciferol

[Synonym ]:
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
UNII-3DIZ9LF5Y9
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol
doxercalciferol
MFCD01076571
(1R,3S,5Z)-4-methylidene-5-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethylhex-2-en-1-yl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol
Hectorol
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
9,10-secoergosta-5,7,10,22-tetraene-1,3-diol, (1S,3R,5Z,7E,22E)-

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
538.7±50.0 °C at 760 mmHg

[ Melting Point ]:
138-140ºC

[ Molecular Formula ]:
C28H44O2

[ Molecular Weight ]:
412.648

[ Flash Point ]:
224.0±24.7 °C

[ Exact Mass ]:
412.334137

[ PSA ]:
40.46000

[ LogP ]:
8.15

[ Vapour Pressure ]:
0.0±3.3 mmHg at 25°C

[ Index of Refraction ]:
1.541

[ Storage condition ]:
Desiccate at -20°C

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VS2950000
CHEMICAL NAME :
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1-alpha,3-beta,5Z,7E,22E)-
CAS REGISTRY NUMBER :
54573-75-0
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C28-H44-O2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 178,432,1985 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
560 ug/kg/4W-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - changes in calcium Related to Chronic Data - death
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 178,432,1985

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H300

[ Precautionary Statements ]:
P264-P301 + P310

[ Hazard Codes ]:
T+

[ Risk Phrases ]:
28

[ Safety Phrases ]:
28-36/37-45

[ RIDADR ]:
UN 2811 6.1 / PGIII

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • (1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
  • tert-Butyl-dimethyl-(4-methylene-3-{2-[7a-methyl-1-(1,4,5-trimethyl-hex-2-enyl)-octahydro-inden-4-ylidene]-ethylidene}-cyclohexyloxy)-silane
  • Ergocalciferol
  • 3-[7a-Methyl-1-(1,4,5-trimethyl-hex-2-enyl)-octahydro-inden-4-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2l6-benzo[c]thiophen-5-ol

DownStream

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Related Compounds

  • pre-doxercalciferol
  • trans-Doxercalciferol
  • 19-nor-Doxercalciferol
  • Impurity of Doxercalciferol
  • 4-{[1-(5-Bromopyridine-3-carbonyl)piperidin-4-yl]methoxy}pyridine-2-carboxamide
  • 4-{[1-(3-Fluoro-4-methylbenzoyl)piperidin-4-yl]methoxy}pyridine-2-carboxamide
  • 4-{[1-(2,5-Dimethylbenzoyl)piperidin-4-yl]methoxy}pyridine-2-carboxamide
  • 5-(5-phenylpyrazin-2-yl)-N-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
  • 1,1-Dimethylethyl 6-(2-cyclopropyl-1-pyrrolidinyl)-4-quinolinecarboxylate
  • 4-({1-[(2,6-Difluorophenyl)carbamoyl]piperidin-4-yl}methoxy)pyridine-2-carboxamide
  • 4-{[1-(3,5-Dichlorobenzoyl)piperidin-4-yl]methoxy}pyridine-2-carboxamide
  • 4-({1-[(3-Chlorophenyl)carbamoyl]piperidin-4-yl}methoxy)pyridine-2-carboxamide
  • 6-chloro-N-ethyl-1,2,3,4-tetrahydronaphthalen-1-amine
  • N-[(oxolan-2-yl)methyl]-5-(5-phenylpyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
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