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| CAS No.: | 32222-06-3 |
|---|---|
| Name: | Calcitriol |
| Molecular Structure: | |
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|
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| 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 |
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[2H]-Pre-1,25-D3
- 32222-06-3
calcitriol
| 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.); |
- 32222-06-3
calcitriol
| 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 | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 2h; | 95% |
C
- 32222-06-3
calcitriol
| Conditions | Yield |
|---|---|
| With AG 50W-X4 resin In methanol; benzene at 20℃; for 19h; | A 95% B n/a C n/a |
- 32222-06-3
calcitriol
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 24h; | 81% |
- 32222-06-3
calcitriol
| 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% |
| 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 | 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 | 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; |
- 32222-06-3
calcitriol
| Conditions | Yield |
|---|---|
| In acetone at 80℃; for 4h; | 70% |
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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. |
Or
| 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:
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.