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Vitamin D3(CAS No. 67-97-0)

Vitamin D3 C27H44O (cas 67-97-0) Molecular Structure

67-97-0 Structure

Identification and Related Records

【Name】
Vitamin D3
【CAS Registry number】
67-97-0
【Synonyms】
9,10-Secocholesta-5,7,10(19)-trien-3beta-ol
Cholecalciferol, USP Grade 9,10-Secocholesta-5,7,19(19)-trien-3-OL-(3B,5Z,7E)-choleciferol, USP Grade
vitamin D3 ~40000 U/mg
colecalciferol
VitaminD
Cholecalciferol
7-dehydrogenase cholesterol
【EINECS(EC#)】
200-673-2
【Molecular Formula】
C27H44O (Products with the same molecular formula)
【Molecular Weight】
384.63766
【Inchi】
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
【InChIKey】
QYSXJUFSXHHAJI-YRZJJWOYSA-N
【Canonical SMILES】
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
【Isomers smiles】
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
【MOL File】
67-97-0.mol

Chemical and Physical Properties

【Appearance】
Crystalline
【Density】
0.96 g/cm3
【Melting Point】
82-87℃
【Boiling Point】
496.4 °C at 760 mmHg
【Refractive Index】
1.507 (15 C)
【Flash Point】
214.2 °C
【Alpha】
105 o (C=0.8, ETOH 25 oC)
【Water】
Water solubility:
【Solubilities】
Water solubility: <0.1 g/L (20 °C)
【Color/Form】
Fine needles from dilute acetone
WHITE CRYSTALS
Colorless crystals
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29130000
【Storage temp】
2-8°C
【Spectral properties】
Specific optical rotation (1.6% in acetone): +84.8 deg at 20 deg C/D; (1.6% in chloroform): +51.9 deg at 20 deg C/D
Max absorption (in alcohol or hexane): 264.5 nm (epsilon= 450-490, 1%, 1 cm)
IR: 14472 (Sadtler Research Laboratories Prism Collection)
UV: 373 (Absorption Spectra in the UV and visible Regions, Academic Press, New York)
MASS: 16657 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
【Computed Properties】
Molecular Weight:384.63766 [g/mol]
Molecular Formula:C27H44O
XLogP3-AA:7.9
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:384.339216
MonoIsotopic Mass:384.339216
Topological Polar Surface Area:20.2
Heavy Atom Count:28
Formal Charge:0
Complexity:610
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:2
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:3
Feature 3D Ring Count:3
Effective Rotor Count:8
Conformer Sampling RMSD:1
CID Conformer Count:8

Safety and Handling

【Hazard Codes】
T+:Verytoxic;
【Risk Statements】
R24/25;R26;R48/25
【Safety Statements 】
S28;S36/37;S45
【HazardClass】
6.1
【Safety】

Hazard Codes of?Vitamin D3 (CAS NO.67-97-0):?T+,T
Risk Statements: 26-48-23/24/25?
R26: Very toxic by inhalation.?
R48: Danger of serious damage to health by prolonged exposure.?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 28-45-36/37/39?
S28: After contact with skin, wash immediately with plenty of soap-suds.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 2
RTECS: VS2900000
F: 8-10-23
HazardClass: 6.1
PackingGroup: II
HS Code: 29130000
HS Code: 29362990

【PackingGroup 】
II
【Sensitive】
Air & Light Sensitive
【Transport】
UN 2811
【Formulations/Preparations】
...May be obtained as crystals, standardized oil solutions, emulsions or beadlets. ...usually stabilized with antioxidants.
Grade: USP, FCC
Trade Names. Sorexa-CD (ergocalciferol with difenacoum), Sorexa-CR (ergocalciferol with warfarin), both Sorex. Quintox (cholecalciferol), Bell Laboratories.
【Exposure Standards and Regulations】
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl cholecalciferol, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Cholecalciferol is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity of the substance added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) any substance intended for use in or on food is of appropriate food grade and is prepared and handled as a food ingredient.
Substance added directly to human food affirmed as generally recognized as safe (GRAS).
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: Cholecalciferol is included in wound healing drug products.
【Specification】

Crystalline
usageEng:The vitamin that mediates intestinal calcium absorbtion, bone calcium metabolism and probably, muscle activity. Occurs in and is isolated from fish liver oils. Vitamin D acts through a receptor that is a member of the ligand-dependent transcription factor
Safety Statements:28-36/37-45-28A-36/37/39
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
【Octanol/Water Partition Coefficient】
log Kow = 10.2 (est)
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Prepd by irradiation of its provitamin 7-dehydrocholestrol
...Isolated in crystalline state from the 3,5-dinitrobenzoate; produced by irradiation & equivalent in activity to the vitamin D3 of tuna liver oil.
... Occurs in and is isolated from fish liver oils. It also is manufactured by ultraviolet irradiation of 7-dehydrocholesterol produced from cholesterol and is purified by crystallization.
【Usage】

The vitamin that mediates intestinal calcium absorbtion, bone calcium metabolism and probably, muscle activity. Occurs in and is isolated from fish liver oils. Vitamin D acts through a receptor that is a member of the ligand-dependent transcription

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS.
- Organic substances that are required in small amounts for maintenance and growth, but which cannot be manufactured by the human body.
【Therapeutic Uses】
Bone Density Conservation Agents; Vitamins
MEDICATION (VET): Nutritional factor (Antirachitic)
Therapeutic doses of specific vitamin D analogs are used in the treatment of chronic hypocalcemia, hypophosphatemia, rickets, and osteodystrophy associated with various medical conditions including chronic renal failure, familial hypophosphatemia, and hypoparathyroidism (postsurgical or idiopathic, or pseudohypoparathyroidism). Some analogs have been found to reduct elevated parathyroid hormone concentrations in patients with renal osteodystrophy associated with hyperparathyroidism. Theoretically, any of the vitamin D analogs may be used for the above conditions, However, because of their pharmacologic properties, some may be more useful in certain situations than others. Alfacalcidol, calcitriol, and dihydrotachysterol are usually preferred in patients with renal failure since these patients have impaired ability to synthesize calcitriol from cholecalciferol and ergocalciferol; therefore, the response is more predictable. In addition, their shorter half-lives may make toxicity easier to manage (hypercalcemia reverses more quickly). Ergocalciferol may not be the preferred agent in the treatment of familial hypophosphatemia or hypoparathyroidism because the large doses needed are associated with a risk of overdose and hypercalcemia; dihydrotachysterol and calcitriol may be preferred. /Included in US product labeling/
【Biomedical Effects and Toxicity】
Readily absorbed from small intestine (proximal or distal); cholecalciferol may be absorbed more rapidly and completely than ergocalciferol.
Elimination: Biliary/renal. /Vitamin D and analogs/
Many vitamin D analogs are readily absorbed from the GI tract following oral administration if fat absorption is normal. The presence of bile is required for absorption of ergocalciferol and the extent of GI absorption may be decreased in patients with hepatic, biliary, or GI disease (e.g., Crohn's disease, Whipple's disease, sprue). Because vitamin D is fat soluble, it is incorporated into chylomicrons and absorbed via the lymphatic system; approximately 80% of ingested vitamin D appears to be absorbed systemically through this mechanism, principally in the small intestine. Although some evidence suggested that intestinal absorption of vitamin D may be decreased in geriatric adults, other evidence did not show clinically important age-related alterations in GI absorption of the vitamin in therapeutic doses. It currently is not known whether aging alters the GI absorption of physiologic amounts of vitamin D. /Vitamin D analogs/
After absorption, ergocalciferol and cholecalciferol enter the blood via chylomicrons of lymph and then associate mainly with a specific alpha-globulin (vitamin D-binding protein). The hydroxylated metabolites of ergocalciferol and cholecalciferol also circulate associated with the same alpha-globulin. 25-Hydroxylated ergocalciferol and cholecalciferol are stored in fat and muscles for prolonged periods. Once vitamin D enters systemic circulation from lymph via the thoracic duct or from skin, it accumulates in the liver within a few hours.
The metabolites of vitamin D analogs are excreted principally in bile and feces. Although some vitamin D that is excreted in bile is reabsorbed in the small intestine, enterohepatic circulation does not appear to be an important mechanism for conservation of the vitamin.
The primary route of excretion of vitamin D is the bile; only a small percentage of an administered dose is found in urine. /Vitamin D/
Vitamin D and its metabolites undergo extensive enterohepatic recirculation, and patients who have undergone intestinal bypass surgery or who otherwise have severe shortening or inflammation of the small intestine fail to reabsorb vitamin D sufficiently to maintain normal vitamin D nutriture. /Vitamin D/

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1.5X10+6(SRC), determined from a structure estimation method(2), indicates that cholecalciferol is expected to be immobile in soil(SRC). Volatilization of cholecalciferol from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 2.3X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). However, adsorption to soil is expected to attenuate volatilization(SRC). Cholecalciferol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.4X10-9 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2006).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1.5X10+6(SRC), determined from a structure estimation method(2), indicates that cholecalciferol is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces may be expected(3) based upon an estimated Henry's Law constant of 2.3X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life of cholecalciferol from a model pond is 85 years if adsorption is considered(5). According to a classification scheme(6), an estimated BCF of 3(SRC), from an estimated log Kow of 10.24(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2006).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), cholecalciferol, which has an estimated vapor pressure of 2.4X10-9 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase cholecalciferol may be removed from the air by wet or dry deposition(SRC). Cholecalciferol does absorb light at wavelengths >290 nm(3) and therefore may be susceptible to direct photolysis by sunlight(4).

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