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78510-21-1 | 2,5-Piperazinedione,3-(4-aminobutyl)-
CAS No: 78510-21-1 Catalog No: AG005A12 MDL No:
Product Description
Catalog Number:
AG005A12
Chemical Name:
2,5-Piperazinedione,3-(4-aminobutyl)-
CAS Number:
78510-21-1
Molecular Formula:
C8H15N3O2
Molecular Weight:
185.2236
IUPAC Name:
3-(4-aminobutyl)piperazine-2,5-dione
InChI:
InChI=1S/C8H15N3O2/c9-4-2-1-3-6-8(13)10-5-7(12)11-6/h6H,1-5,9H2,(H,10,13)(H,11,12)
InChI Key:
OGQVYQIZUYYYKI-UHFFFAOYSA-N
SMILES:
NCCCCC1NC(=O)CNC1=O
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.116g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
185.227g/mol
Monoisotopic Mass:
185.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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