VitaMin D4

Iupac Name：(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

CAS No.: 511-28-4

Molecular Weight：398.675

Modify Date.: 2022-11-05 20:14

Introduction: Vitamin D4 is the active analogue of Vitamin D. View more+

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1. Names and Identifiers

1.1 Name: VitaMin D4
1.2 Synonyms: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (3S,5Z,7E)-9,10-Secoergosta-5,7,10-trien-3-ol 22,23-Dihydroergocalciferol 22-Dihydroergocalciferol ANTI-RACHITIC VITAMIN CALCIOL CHOLECALCIFEROLUM COLECALCIFEROL EINECS 200-673-2 MFCD00078131 OLEOVITAMIN D3 RACUMIN D VITAMIN D

1.3 CAS No.: 511-28-4

1.4 CID: 5460703

1.5 EINECS(EC#): 208-127-5

1.6 Molecular Formula: C28H46O (isomer)

1.7 Inchi: InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

1.8 InChkey: DIPPFEXMRDPFBK-JPWDPSJFSA-N

1.9 Canonical Smiles: CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

1.10 Isomers Smiles: C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

2. Properties

2.1 Density: 0.96

2.1 Melting point: 96-98oC

2.1 Boiling point: 504.9 oC at 760 mmHg

2.1 Refractive index: 1.52

2.1 Flash Point: 219.2 oC

2.1 Precise Quality: 398.35500

2.1 PSA: 20.23000

2.1 logP: 7.86500

2.1 Storage: 2-8°C

2.2 Chemical Properties: Pale Yellow Oil

2.3 pKa: 14.74±0.20(Predicted)

2.4 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 23 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P260, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P310, P312, P314, P320, P321, P322, P330, P361, P363, P403+P233, P405, and P501

3.2 Usage: Vitamin D4 is the active analogue of Vitamin D.

4. Safety and Handling

4.1 Hazard Codes: T+

4.1 Risk Statements: 24/25-26-48/25

4.1 Safety Statements: 28-36/37

4.1 RIDADR: UN 2811 6.1/PG 2

4.1 WGK Germany: 2

4.1 RTECS: VS2900000

4.1 Safety: Hazard Codes:T+
Risk Statements:24/25-26-48/25
24/25:Toxic by inhalation, in contact with skin and if swallowed
26:Very Toxic by inhalation
48/25:Toxic: danger of serious damage to health by prolonged exposure if swallowed
Safety Statements:28-36/37
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves
RIDADR:UN 2811 6.1/PG 2
WGK Germany:2

4.2 Specification: Pale Yellow Oil
usageEng:Vitamin D4 is the active analogue of Vitamin D.
Safety Statements:28-36/37
28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37:Wear suitable protective clothing and gloves

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H311 Toxic in contact with skin H330 Fatal if inhaled H372 Causes damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P320 Specific treatment is urgent (see ... on this label). P314 Get medical advice/attention if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

511-28-4Total: 6 Synthesis Route

71805-88-4

511-28-4 84 Suppliers

Literatures:
Kocienski,P.J. et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979 , p. 1290 - 1293
Yield: null

71830-70-1

511-28-4 84 Suppliers

Literatures:
Kocienski,P.J. et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979 , p. 1290 - 1293
Yield: null

71805-86-2

511-28-4 84 Suppliers

Literatures:
Kocienski,P.J. et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979 , p. 1290 - 1293
Yield: null

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7. Precursor and Product

precursor:

71830-70-1

71805-88-4

20304-51-2

71805-76-0

71805-86-2

8. Other Information

8.0 Description: Derived from cholesterol, vitamin D is biosynthesized from its prohormone cholecalciferol (D3), the product of solar ultraviolet irradiation of 7-dehydrocholesterol in the skin. In 1966, it was first recognized that vitamin D must undergo activation via two oxidative metabolic steps. The first oxidation to 25-hydroxycholecalciferol (25(OH)D3: calcifediol; Calderol) occurs in the endoplasmic reticulum of the liver and is catalyzed by vitamin D 25-hydroxylase. This activation step is not regulated by plasma calcium concentrations. The major circulating form (10–80 μg/mL) is 25(OH)D3, which also is the primary storage form of vitamin D.

8.1 Chemical Properties: Pale Yellow Oil

8.2 Uses: Vitamin D4 is the active analogue of Vitamin D.

8.3 Biological Functions: Sterol-specific cytoplasmic receptor proteins (vitamin D receptor) mediate the biological action of vitamin D. The active hormone is transported from the cytoplasm to the nucleus via the vitamin D receptor, and as a result of the interaction of the hormone with target genes, a variety of proteins are produced that stimulate the transport of calcium in each of the target tissues Active vitamin D works in concert with PTH to enhance active intestinal absorption of calcium, to stimulate bone resorption, and to prohibit renal excretion of calcium. If serum calcium or 1,25-calcitriol concentrations are elevated, then vitamin D 24-hydroxylase (in renal mitochondria) is activated to oxidize 25(OH)D3 to inactive 24,25-dihydroxy-cholecalciferol and to further oxidize active vitamin D to the inactive 1,24,25-trihydroxylated derivative. Both the 1,24,25-trihydroxylated and the 24,25-dihydroxylated products have been found to suppress PT H secretion as well. The biosynthesis of vitamin D is tightly regulated based on the serum concentrations of calcium, phosphate, PTH, and active vitamin D.

9. Computational chemical data

Molecular Weight: 398.675g/mol
Molecular Formula: C₂₈H₄₆O
Compound Is Canonicalized: True
XLogP3-AA: 8.2
Exact Mass: 398.354866087
Monoisotopic Mass: 398.354866087
Complexity: 639
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 6
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwMAPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

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Vitamin D4