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131918-61-1

Basic Information
CAS No.: 131918-61-1
Name: Paricalcitol
Molecular Structure:
Molecular Structure of 131918-61-1 (Paricalcitol)
Formula: C27H44O3
Molecular Weight: 416.64
Synonyms: 19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol,(1a,3b,7E,22E)- (9CI);19-Nor-1,25-dihydroxyvitamin D2;1a,25-Dihydroxy-19-nor-vitamin D2;1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3R,5Z)-;Zemplar;
EINECS: 658-064-6
Density: 1.121 g/cm3
Melting Point:
Boiling Point: 564.8 °C at 760 mmHg
Flash Point: 238.4 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 60.69000
LogP: 5.56060
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Chemistry

Molecule structure of Paricalcitol (CAS NO.131918-61-1):

IUPAC Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol 
Molecular Weight: 416.63646 g/mol
Molecular Formula: C27H44O3 
Density: 1.121 g/cm3
Boiling Point: 564.8 °C at 760 mmHg 
Flash Point: 238.4 °C
Index of Refraction: 1.609
Molar Refractivity: 128.64 cm3
Molar Volume: 371.4 cm3
Surface Tension: 54.6 dyne/cm  
Enthalpy of Vaporization: 97.48 kJ/mol
Vapour Pressure: 4.13E-15 mmHg at 25 °C
XLogP3-AA: 5
H-Bond Donor: 3
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 416.329045
MonoIsotopic Mass: 416.329045
Topological Polar Surface Area: 60.7
Heavy Atom Count: 30
Canonical SMILES: CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
Isomeric SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI: InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
InChIKey: BPKAHTKRCLCHEA-UBFJEZKGSA-N
Product Categories: Vitamin D3 analogs

Uses

 Paricalcitol (CAS NO.131918-61-1) is used for the prevention and treatment of secondary hyperparathyroidism associated with chronic renal failure.

Specification

 Paricalcitol (CAS NO.131918-61-1) is also named as (1alpha.3beta,7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol ; (7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1alpha,3beta,25-triol ; 19-Nor-1,25-(OH)2D2 ; 19-Nor-1-alpha,25-dihydroxyvitamin D2 ; Compound 49510 ; HSDB 7360 ; UNII-6702D36OG5 ; Zemplar . Paricalcitol (CAS NO.131918-61-1) is an analog of calcitriol, the active form of vitamin D.