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1417794-18-3 | 1-Piperazinecarboxylic acid, 4-(6-nitro-2-quinoxalinyl)-, 1,1-dimethylethyl ester
CAS No: 1417794-18-3 Catalog No: AG001H5F MDL No:MFCD22631776
Product Description
Catalog Number:
AG001H5F
Chemical Name:
1-Piperazinecarboxylic acid, 4-(6-nitro-2-quinoxalinyl)-, 1,1-dimethylethyl ester
CAS Number:
1417794-18-3
Molecular Formula:
C17H21N5O4
Molecular Weight:
359.3797
MDL Number:
MFCD22631776
IUPAC Name:
tert-butyl 4-(6-nitroquinoxalin-2-yl)piperazine-1-carboxylate
InChI:
InChI=1S/C17H21N5O4/c1-17(2,3)26-16(23)21-8-6-20(7-9-21)15-11-18-14-10-12(22(24)25)4-5-13(14)19-15/h4-5,10-11H,6-9H2,1-3H3
InChI Key:
NHMCEXBPVQTNQC-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)c1cnc2c(n1)ccc(c2)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.159g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
359.386g/mol
Monoisotopic Mass:
359.159g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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