CAS No.55721-11-4,Secalciferol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	55721-11-4
Name:	Secalciferol
Article Data:	11

Formula:	C₂₇H₄₄O₃
Molecular Weight:	416.645
Synonyms:	9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol,(3b,5Z,7E,24R)- (9CI);(24R)-24,25-Dihydroxyvitamin D3;(24R)-Hydroxycalcidiol;24(R),25-Dihydroxycholecalciferol;24R,25-Dihydroxyvitamin D3;2,3-Heptanediol,2-methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-,(3R,6R)-;Osteo D;Ro 21-5816;
Density:	1.06 g/cm³
Melting Point:	63-65°C
Boiling Point:	571.1 ºC at 760 mmHg
Flash Point:	241.5 ºC
Solubility:	0.0007737 mg/L at 25 ºC
Hazard Symbols:
Risk Codes:	R28
Safety:	A poison by ingestion and intravenous routes. When heated to decomposition it emits acrid smoke and irritating vapors.
Transport Information:	UN 2811
PSA:	60.69000
LogP:	5.70470

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Chemistry

Molecular Structure of Secalciferol (CAS NO. 55721-11-4):

IUPAC Name: (3R)-6-[(4E,7aR)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Molecular Formula: C₂₇H₄₄O₃
Molecular Weight: 416.636460 g/mol
XLogP3-AA: 5
H-Bond Donor: 3
H-Bond Acceptor: 3
Canonical SMILES: CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Isomeric SMILES: CC(CC[C@H](C(C)(C)O)O)C1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI: InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19?,22-,23?,24?,25+,27+/m0/s1
InChIKey: FCKJYANJHNLEEP-JGKJTVGESA-N
Index of Refraction: 1.547
Molar Refractivity: 124.35 cm³
Molar Volume: 391.8 cm³
Surface Tension: 44 dyne/cm
Density: 1.06 g/cm³
Flash Point: 241.5 °C
Enthalpy of Vaporization: 98.36 kJ/mol
Boiling Point: 571.1 °C at 760 mmHg
Vapour Pressure: 2.03E-15 mmHg at 25 °C
Water Solubility: 0.0007737 mg/L at 25 °C

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intravenous	> 2mg/kg (2mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #94-247858,
rat	LD50	oral	> 10mg/kg (10mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #94-247858,

Safety Profile

Safety Information of Secalciferol (CAS NO. 55721-11-4):
Hazard Codes: T+ Very
Risk Statements: 28
R28:Very toxic if swallowed
Safety Statements: 28-36/37-45
S28:After contact with skin, wash immediately with plenty of soap-suds
S36/37:Wear suitable protective clothing and gloves
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 2811
A poison by ingestion and intravenous routes. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

Secalciferol (CAS NO.55721-11-4) is called for (24R)-Hydroxycalcidiol ; (3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol ; (5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-3beta,24,25-triol ; 24(R),25-Dihydroxycholecalciferol ; 24(R),25-Dihydroxyvitamin D3 ; 24r,25-Dihydroxycholecalciferol ; Osteo D ; Secalciferolum ; 9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, (3beta,5Z,7E,24R)- .