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Cas Database |
| Name |
Falecalcitriol |
EINECS | N/A |
| CAS No. | 83805-11-2 | Density | 1.24 g/cm3 |
| PSA | 60.69000 | LogP | 6.78950 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C27H38F6O3 | Boiling Point | 576.9 °C at 760 mmHg |
| Molecular Weight | 524.587 | Flash Point | 302.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by ingestion and intravenous routes. When heated to decomposition it emits toxic vapors of F−. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 2 |
Falecalcitriol Chemical Properties
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
Falecalcitriol 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. |
Falecalcitriol 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−.
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