2-Propen-1-one,3-ph...

2-Propen-1-one,3-phenyl-1-(1-piperazinyl)-(CAS No. 55486-27-6)

2-Propen-1-one,3-phenyl-1-(1-piperazinyl)-(CAS No. 55486-27-6)

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2-Propen-1-one,3-phenyl-1-(1-piperazinyl)- 55486-27-6 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
2-Propen-1-one,3-phenyl-1-(1-piperazinyl)-
【Iupac name】
(E)-3-phenyl-1-piperazin-1-ylprop-2-en-1-one
【CAS Registry number】
55486-27-6
【Synonyms】
Piperazine,1-(1-oxo-3-phenyl-2-propenyl)- (9CI)
Piperazine, 1-cinnamoyl- (6CI)
1-Cinnamoylpiperazine
NSC 133368
【Molecular Formula】
C13H16 N2 O (Products with the same molecular formula)
【Molecular Weight】
216.28
【Inchi】
InChI=1S/C13H16N2O/c16-13(15-10-8-14-9-11-15)7-6-12-4-2-1-3-5-12/h1-7,14H,8-11H2/b7-6+
【Canonical SMILES】
C1CN(CCN1)C(=O)C=CC2=CC=CC=C2
【Isomers smiles】
C1CN(CCN1)C(=O)/C=C/C2=CC=CC=C2
【MOL File】
55486-27-6.mol
Chemical and Physical Properties
【Density】
1.116 g/cm3
【Boiling Point】
420.5 °C at 760 mmHg
【Flash Point】
208.1 °C
【Computed Properties】
Molecular Weight:216.27894 [g/mol]
Molecular Formula:C13H16N2O
XLogP3:1.2
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:216.126263
MonoIsotopic Mass:216.126263
Topological Polar Surface Area:32.3
Heavy Atom Count:16
Formal Charge:0
Complexity:251
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.6
CID Conformer Count:11

 

 

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