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879896-39-6 | Piperazine,1-(4-isocyanatophenyl)-4-methyl-
CAS No: 879896-39-6 Catalog No: AG004HRA MDL No:MFCD08690237
Product Description
Catalog Number:
AG004HRA
Chemical Name:
Piperazine,1-(4-isocyanatophenyl)-4-methyl-
CAS Number:
879896-39-6
Molecular Formula:
C12H15N3O
Molecular Weight:
217.2670
MDL Number:
MFCD08690237
IUPAC Name:
1-(4-isocyanatophenyl)-4-methylpiperazine
InChI:
InChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-4-2-11(3-5-12)13-10-16/h2-5H,6-9H2,1H3
InChI Key:
HUJDWVCICJKNQJ-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1ccc(cc1)N=C=O
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.122g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.272g/mol
Monoisotopic Mass:
217.122g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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