CAS No.83805-11-2,FALECALCITRIOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83805-11-2
Name:	FALECALCITRIOL
Article Data:	2

Formula:	C₂₇H₃₈F₆O₃
Molecular Weight:	524.587
Synonyms:	9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol,26,26,26,27,27,27-hexafluoro-, (1a,3b,5Z,7E)- (9CI);(+)-(5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10(19)-triene-1a,3b,25-triol;26,26,26,27,27,27-Hexafluoro-1,25-dihydroxyvitaminD3;F6-1a,25-Dihydroxyvitamin D3;Falecalcitriol;Flocacitriol;Flocalcitriol;Flocalcitrol;Fulstan;Hornel;Ro23-4194;ST 630;
Density:	1.24 g/cm³
Boiling Point:	576.9 °C at 760 mmHg
Flash Point:	302.7 °C
Safety:	A poison by ingestion and intravenous routes. When heated to decomposition it emits toxic vapors of F⁻.
PSA:	60.69000
LogP:	6.78950

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Chemistry

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-Methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Synonyms of Hexafluorocalcitriol (CAS NO.83805-11-2) : (+)-(5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10(19)-triene-1a,3b,25-triol ; (1S,3R,5Z,7E)-26,26,26,27,27,27-Hexafluor-9,10-secocholesta-5,7,10-trien-1,3,25-triol ; (1S,3R,5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10-triene-1,3,25-triol ; 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
CAS NO: 83805-11-2
Molecular Formula:C₂₇H₃₈F₆O₃
Molecular Weight :524.5792
Molecular Structure :
H bond acceptors: 3
H bond donors: 3
Freely Rotating Bonds: 9
Polar Surface Area: 27.69 Å²
Index of Refraction: 1.504
Molar Refractivity: 125.08 cm³
Molar Volume: 422 cm³
Surface Tension: 39.3 dyne/cm
Density: 1.24 g/cm³
Flash Point: 302.7 °C
Enthalpy of Vaporization: 99.19 kJ/mol
Boiling Point: 576.9 °C at 760 mmHg
Vapour Pressure: 1.03E-15 mmHg at 25°C
SMILES: FC(F)(F)C(O)(C(F)(F)F)CCC[C@@H](C)[C@H]3CC[C@H]2C(=C\C=C1/C(=C)[C@@H](O)C[C@H](O)C1)\CCC[C@@]23C
InChI: InChI=1/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey: XPYGGHVSFMUHLH-UUSULHAXBP
Std. InChI: InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
Std. InChIKey: XPYGGHVSFMUHLH-UUSULHAXSA-N

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	oral	5ug/kg (0.005mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: NAUSEA OR VOMITING	Kiso to Rinsho. Clinical Report. Vol. 30, Pg. 2695, 1996.
mouse	LD50	oral	55ug/kg (0.055mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Kiso to Rinsho. Clinical Report. Vol. 30, Pg. 2695, 1996.
rat	LD50	oral	41700ng/kg (0.0417mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Kiso to Rinsho. Clinical Report. Vol. 30, Pg. 2695, 1996.
rat	LDLo	intravenous	3ug/kg (0.003mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Kiso to Rinsho. Clinical Report. Vol. 30, Pg. 2695, 1996.

Safety Profile

Hexafluorocalcitriol (CAS NO.83805-11-2) is a poison by ingestion and intravenous routes. When Hexafluorocalcitriol (CAS NO.83805-11-2) is heated to decomposition, it emits toxic vapors of F⁻.