Name: Calcitriol
SKU: 32222-06-3

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Basic Information

Molecular Structure:
CAS No.:	32222-06-3
Name:	Calcitriol

Formula:	C₂₇H₄₄O₃
Molecular Weight:	416.645
Synonyms:	U 49562;Calcitriol (JAN/USAN);(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol;Calcitriol [USAN:BAN:INN:JAN];Ro 215535;9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)-;9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol,(1R,3a,5Z,7E)-;Calcitriolum [INN-Latin];(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol;Soltriol;Calcijex;Dihydroxyvitamin D3;Topitriol;1,25-(OH)2D3;1-alpha,25-Dihydroxyvitamin D3;1alpha,25-Dihydroxycholecalciferol;
EINECS:	250-963-8
Density:	1.06 g/cm³
Melting Point:	119-121 °C
Boiling Point:	565 °C at 760 mmHg
Flash Point:	238.4 °C
Appearance:	white crystalline powder
Hazard Symbols:	T+,Xn
Risk Codes:	26/27/28-63-36/37/38-20/21/22
Safety:	36/37/39-45-36-26
Transport Information:	UN 2811 6.1/PG 1
PSA:	60.69000
LogP:	5.70470

Synthetic route

: 57102-09-7
[2H]-Pre-1,25-D3

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
at 80℃;	100%
In acetone at 80.3℃; for 3h;	26 mg
at 70℃; for 2h;
In hexane; ethyl acetate at 65℃;	182 mg
In acetone at 80.3℃; Rate constant; Equilibrium constant; Thermodynamic data; var. temp.; kinetics, E(a), ΔG(excit.), ΔH(excit.), ΔS(excit.);

: C30H52O3Si

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 10h; Inert atmosphere;	100%

: 873567-12-5
(1R,3aS,7aR)-1-((R)-5-Methoxymethoxy-1,5-dimethyl-hexyl)-7a-methyl-4-[2-[(3S,5R)-2-methylene-3,5-bis-triisopropylsilanyloxy-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-octahydro-indene

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 2h;	95%

: C45H86O3Si3

A: 2-methylene-19-nor-(20S)-1α,25-dihydroxyvitamin D3

B: 1α,25-dihydroxy-2-methylene-19-nor-vitamin D3

C: 32222-06-3
calcitriol

Conditions

Conditions	Yield
With AG 50W-X4 resin In methanol; benzene at 20℃; for 19h;	A 95% B n/a C n/a

...Expand

: C51H98O3Si3

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 24h;	81%

: 1α-[(triethylsilyl)oxy]-24-(tert-butoxycarbonyl)-25,26,27-trisnorvitamin D3 triethylsilyl ether

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
Stage #1: 1α-[(triethylsilyl)oxy]-24-(tert-butoxycarbonyl)-25,26,27-trisnorvitamin D3 triethylsilyl ether With methyllithium In diethyl ether at 0℃; for 0.5h; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.75h; Darkness;	81%

: 917-54-4
methyllithium

: 77531-53-4
1α-Hydroxy-25-oxo-27-norvitamin D3

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
In diethyl ether at -78℃; for 0.333333h;	80%

: 73837-24-8
(1S),3(R)-9,10-secocholesta-5(E),7(E),10(19)-triene-1,3,25-triol

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
With 9-acetylanthracene In ethanol Inert atmosphere; UV-irradiation; Cooling with ice;	78%
With 9-acetylanthracene In methanol at 0℃; for 2h; Irradiation;	66%

: 140710-96-9
(1S),3(R)-bis<(tert-butyldimethylsilyl)oxy>-9,10-secocholesta-5(Z),7(E),10(19)-trien-25-ol

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
With n-BuNF In tetrahydrofuran at 45℃; for 4h;	71%
With tetrabutyl ammonium fluoride In tetrahydrofuran for 24h; Ambient temperature; in the dark; Yield given;
With camphor-10-sulfonic acid In methanol at 20℃; for 12h; desilylation;

: (1R,3R)-5-{(Z)-2-[(1R,3aR,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]-vinyl}-4-methyl-cyclohex-4-ene-1,3-diol

: 32222-06-3
calcitriol

Conditions

Conditions	Yield
In acetone at 80℃; for 4h;	70%

Raw Materials

Downstream Products

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Specification

1. Introduction of Calcitriol
Calcitriol is one kind of white or off-white crystalline powder. The IUPAC Name of it is (1R,5Z)-5-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol. Calcitriol belongs to Miscellaneous Biochemicals;Vitamin D3 analogs;API;Chiral Reagents;Intermediates & Fine Chemicals;Pharmaceuticals. The Classification Code of it is Bone Density Conservation Agents; Calcium channel agonists; Cardiovascular Agents; Drug / Therapeutic Agent; Growth Substances; Membrane Transport Modulators; Micronutrients; Mutation data; Regulator [calcium]; Reproductive Effect; Vasoconstrictor Agents; Vitamins.

2. Properties of Calcitriol
Physical properties about Calcitriol are:
(1)Empirical Formula: C₂₇H₄₄O₃; (2)H bond acceptors: 3; (3)H bond donors: 3; (4)Freely Rotating Bonds: 9; (5)Polar Surface Area: 27.69 Å²; (6)Index of Refraction: 1.547; (7)Molar Refractivity: 124.35 cm³; (8)Molar Volume: 391.8 cm³; (9)Surface Tension: 44 dyne/cm; (10)Density: 1.06 g/cm³; (11)Flash Point: 238.4 °C; (12)Enthalpy of Vaporization: 97.51 kJ/mol; (13)Boiling Point: 565 °C at 760 mmHg; (14)Vapour Pressure: 4.05E-15 mmHg at 25°C; (15)CAS Registry Number: 32222-06-3; (16)Melting point: 119-121°C; (17)Storage temp: 2-8°C.

3. Structure Descriptors of Calcitriol
(1)InChI: InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18?,22-,23-,24?,25?,27-/m1/s1
(2)InChIKey: InChIKey=GMRQFYUYWCNGIN-QKIYYVKWSA-N
(3)Smiles: CC(CCCC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(C3=C)O)O)C

4. Toxicity of Calcitriol

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1900ug/kg (1.9mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ATAXIA	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 11, Pg. 4175, 1983.
mouse	LD50	oral	1350ug/kg (1.35mg/kg)	BEHAVIORAL: ATAXIA SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 11, Pg. 4175, 1983.
mouse	LD50	subcutaneous	145ug/kg (.145mg/kg)	BEHAVIORAL: ATAXIA SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 11, Pg. 4175, 1983.
rat	LD50	intraperitoneal	> 5mg/kg (5mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 11, Pg. 4175, 1983.
rat	LD50	intravenous	105ug/kg (.105mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #94-247858,
rat	LD50	oral	620ug/kg (.62mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #94-247858,
rat	LD50	subcutaneous	66ug/kg (.066mg/kg)		Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 11, Pg. 4175, 1983.
rat	LD50	subcutaneous	66ug/kg (.066mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 11, Pg. 4175, 1983.

1.	dns-mus:fbr 2 µg/L	CNREA8 Cancer Research. 46 (1986),604.
2.	scu-rat LD50:66 µg/kg	YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. 11 (1983),4175.
3.	orl-mus LD50:1350 µg/kg	YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. 11 (1983),4175.
4.	ipr-mus LD50:1900 µg/kg	YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. 11 (1983),4175.
5.	scu-mus LD50:145 µg/kg	YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. 11 (1983),4175.

5. Safety information of Calcitriol
A deadly poison by ingestion, intraperitoneal, and subcutaneous routes. Experimental teratogenic and reproductive effects. Mutation data reported. Enhances intestinal calcium transport and bone mineral mobilization. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: Very

T+,

Xn
Risk Statements: 26/27/28-63-36/37/38-20/21/22
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed.
R63:Possible risk of harm to the unborn child.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36/37/39-45-36-26
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2811 6.1/PG 1
WGK Germany: 3
RTECS: FZ4645000
F: 8-10-19
HazardClass: 6.1(a)
PackingGroup: I

6. Uses of Calcitriol
Calcitriol is used to manufacture the antineoplastic or antipsoriatic drug. Calcitriol also called 1,25-dihydroxycholecalciferol or 1,25-dihydroxyvitamin D3 is the hormonally active form of vitamin D with three hydroxyl groups (abbreviated 1,25-(OH)₂D₃ or simply 1,25(OH)₂D). It increases the level of calcium (Ca2⁺) in the blood by increasing the uptake of calcium from the gut into the blood, and possibly increasing the release of calcium into the blood from bone.

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Specification