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Home> Encyclopedia > Hot Product Listed 1   > 1A,25-dihydroxycholecalciferol
32222-06-3 structure

1A,25-dihydroxycholecalciferol

Iupac Name:(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-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
CAS No.:32222-06-3
EINECS(EC#): 250-963-8
Molecular Weight:416.646
Molecular Formula:C27H44O3 (isomer)
Names and Identifiers
Synonyms

(1?,3?,5z,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (1alpha,3beta,5z,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (1r,3s)-5-{2-[(1r,3as,7ar)-1-((r)-5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol (1r,3s,z)-5-((e)-2-((1r,3as,7ar)-1-((r)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1h-inden-4(2h)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol (1r,3s,z)-5-(2-((1r,3as,7ar,e)-1-((r)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4h-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol (1s,3r,5z,7e)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol (1s,3r,5z,7e)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (1s,3r,5z,7e)-9,10-secocholesta-5,7,10-triene-1,3,25-triol (5z,10-secocholesta-5,7,10(19)-triene-1.alpha.,3.beta.,25-triol (5z,7e)-(1s,3r)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol (5z,7e)-(1s,3r)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol (5z,7e)-9,10-secocholesta-5,7,10(19)-triene-1-alpha,3-beta,25-triol (5z,7e)-9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol 1 alpha,25-dihydroxyvitamin d3 1,25 (oh)2 d3 1,25 dihydroxycholecalciferol 1,25(oh)2-20epi-d3 1,25-(oh)2d3 1,25-(oh)2-d3 1,25(oh)2d3 & cd4 1,25(oh2)d3 1,25d3 1,25-dhcc 1,25-dihydroxy vitamin d3 1,25-dihydroxy-20-epi-vitamin d3 1,25-dihydroxycholecalciferol 1,25-dihydroxycholecaliferol 1,25-dihydroxyvitamin d 1,25-dihydroxyvitamin d3 1.alpha.,25-dihydroxy-26,27-hexadeuterovitamin d3 1.alpha.,25-dihydroxycholecalciferol 1.alpha.,25-dihydroxyvitamin d(sub 3) 1a,25-Dihydroxyvitamin 1alpha 25-dihydroxycholecalciferol 1-alpha,-1,25-dihydroxyvitamin d3 1alpha,25 dihydroxyvitamin d(3) 1alpha,25(oh)2d3 1alpha,25(oh)2-d3 1-alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxycholecalciferol 1alpha,25-dihydroxyvitamin d 1-alpha,25-dihydroxyvitamin d3 1alpha,25-dihydroxyvitamin d3 1alpha,25-dihydroxyvitamin d3 / 1alpha,25-dihydroxycholecalciferol / calcitriol 1alpha,25-dihydroxyvitamin d3, >=97.0% (hplc) 1alpha,25-dihydroxyvitamin d3, >=99% (hplc) 1-alpha-25-dihydroxyvitamin d3 1DB1 1α,25-dihydroxycholecalciferol 20-epi-1alpha,25-dihydroxycholecaliferol 62019-EP2292592A1 62019-EP2298772A1 62019-EP2308828A2 62019-EP2308839A1 9,10-seco(5z,7e)-5,7,10(19)-cholestatriene-1alpha, 3beta, 25-triol 9,10-seco(5z,7e)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol 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, (1.alpha.,3.beta,.5z,7e)- & cd4 9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, (1alpha,3beta,5z,7e)- AB00639957_07 AB00639957-06 AC-1859 AMBAP32222-06-3 asentar BC208534 BCBCMAP01_000160 bdbm50200182 BML2-E03 BSPBIO_001287 C01673 calcijex calcitriol calcitriol (api-31543, drug-induced alopecia), cytotech labs calcitriol (chemotherapy-induced alopecia) calcitriol (chemotherapy-induced alopecia), cytotech labs calcitriol (jan/usp/inn) calcitriol [usan:inn:ban:jan] calcitriolum calcitriolum [inn-latin] cas number 32222-06-3 CCG-101001 ccris 5522 cd-2027 CHEBI:17823 CHEMBL846 cholecalciferol, 1-alpha,25-dihydroxy- cpd000466393 D00129 D0G2KU D0T2PL DB00136 decostriol dihydroxyvitamin d3 dn 101 dn-101 DTXSID5022722 einecs 250-963-8 FXC9231JVH GMRQFYUYWCNGIN-NKMMMXOESA-N HMS1361A09 HMS1791A09 HMS1989A09 HMS2051F06 HMS2089N03 HMS2232D18 HMS3402A09 hsdb 3482 IDI1_033757 LMST03020258 LS-53093 mc1288 mc-1288 mfcd00867079 MLS000759536 MLS001424122 MOLPORT-002-045-698 NCGC00161327-01 NCGC00161327-04 nsc749776 nsc-749776 ro 215535 ro 21-5535 ro-215535 ro-21-5535 rocaltrol rocaltrol (tn) SC-17020 SCHEMBL3245 silkis smr000466393 soltriol SPECTRUM5_002061 sr-01000946978 SR-01000946978-1 synthetic vitamin d analog topitriol toptriol u 49562 vectical vit d Vitamin D3, 1a,25-Dihydroxy- vitamin d3, 1alpha, 25-dihydroxy- W-5161 ZINC100015048 zx-afc000310

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
InChkey
GMRQFYUYWCNGIN-NKMMMXOESA-N
Canonical Smiles
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomers Smiles
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H]
(C3=C)O)O)C
Properties
Appearance
White Crystalline Powder
Density
1.06
Melting Point
119-121°C
Boiling Point
565 °C at 760 mmHg
Refractive Index
1.547
Flash Point
238.4 °C
Solubility
Insoluble
Color/Form
Colorless, crystalline solid
White crystalline powder
Other physical and chemical properties
Solid
Stability
No data.
HS Code
2942000000
Storage temp
2-8°C
Spectral properties
Specific optical rotation = +48 deg at 22 deg C/D (methanol)
Max absorbtion (in ethanol) = 264 nm (epsilon 19000)
Safety and Handling
Hazard Codes
T+
Risk Statements
R26/27/28;R63
Safety Statements
S36/37/39;S45
HazardClass
6.1(a)
Hazard Note
H300
Safety

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:?VeryT+,HarmfulXn
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

Toxicity
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.
PackingGroup
I
Transport
UN 2811
Formulations/Preparations
Parenteral: Injection, for IV use only: 1 ug/mL Calcijex, (Abbott); 2 ug/mL Calcijex, (Abbott).
Oral: Capsules: 0.25 ug Rocaltrol (with parabens), (Roche); 0.5 ug Rocaltrol (with parabens), (Roche). Solution: 1 ug/mL Calcitriol Oral Solution, (Roxane), Rocatrol, (Roche).
Specification

?1alpha,25-Dihydroxycholecalciferol , with CAS number of 32222-06-3, can be called (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1-alpha,3-beta,25-triol ; (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol ; 1,25-Dihydroxyvitamin D ; 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol ; Vectical . It is a?white crystalline powder. 1alpha,25-Dihydroxycholecalciferol (CAS NO.32222-06-3) can be used as vitamin D3. Calcium regulator; vitamin (antirachitic); antihyperparathyroid; and antineoplastic.

Octanol/Water Partition Coefficient
log Kow = 7.6 (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.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 1

Acute toxicity - Dermal, Category 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H310 Fatal in contact with skin

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P262 Do not get in eyes, on skin, or on clothing.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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/...

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

NMR Spectrum
Precursor and Product
Computational chemical data
  • Molecular Weight:416.646g/mol
  • Molecular Formula:C27H44O3
  • Compound Is Canonicalized:True
  • Exact Mass:416.329
  • Monoisotopic Mass:416.329
  • Complexity:688
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:60.7A^2
  • Heavy Atom Count:30
  • 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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAAD1SggAICAAAAAgCA AiBCAAAAAAAgAAAACAAAAAgIFAIAAQAAQAAFwAAIkAOA4PQPgAAAAAAAAAAAAAAQACAAAQAACAAA AA==
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