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Calcitriol

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Calcitriol / CAS : 32222-06-3

Appearance White crystalline powder UN 2811
HS 2942000000 DG Class 6.1
Synonyms (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; 1α,25-Dihydroxyvitamin D3; 1,25-Dihydroxycholecalciferol; Vitamin D3, 1Alpha,25-Dihydroxy; (5Z,7E)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-Triene-1,3,25-Triol; 9,10-Secocholesta-5Z,7E,10(19)-Triene-1Alpha,3Beta,25-Triol; 1,25-(Oh)2-D3; (1Alpha,3Beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-Triene-1,3,25-Triol; 1Alpha,25-Dihydroxycholecalciferol; 1Alpha,25-Dihydroxyvitamin D3; 1Alpha,25-Dihydroxy-Vitamin D8
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Properties

Summary

Formula
C27H44O3
Molecular Mass
416.63600
Exact Mass
416.32900
PSA
60.69000
Logp
5.70470
IUPAC
(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
SMILES
C[CH](CCCC(C)(C)O)[CH]1CC[CH]\2[C]1(CCC/C2=C\C=C/3\C[CH](C[CH](C3=C)O)O)C

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Vitamins And Minerals Medicines

Chemical and Physical Properties

Melting Point
119-1210C
Density
1.06g/cm3
Boiling Point
565ºC at 760 mmHg
Flash Point
238.4ºC
Appearance
White crystalline powder

Export information

HS Code
2942000000
Export Rebate
13%
UN No.
2811
DG-Class
6.1
Risk Code
R26/27/28; R63
Safety Label
T+,Xn,F

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