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14761-40-1 | 1-Piperazinepropanenitrile, β-oxo-4-phenyl-
CAS No: 14761-40-1 Catalog No: AG001F1I MDL No:MFCD01412243
Product Description
Catalog Number:
AG001F1I
Chemical Name:
1-Piperazinepropanenitrile, β-oxo-4-phenyl-
CAS Number:
14761-40-1
Molecular Formula:
C13H15N3O
Molecular Weight:
229.2777
MDL Number:
MFCD01412243
IUPAC Name:
3-oxo-3-(4-phenylpiperazin-1-yl)propanenitrile
InChI:
InChI=1S/C13H15N3O/c14-7-6-13(17)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6,8-11H2
InChI Key:
ALISXWJRKBXOHC-UHFFFAOYSA-N
SMILES:
N#CCC(=O)N1CCN(CC1)c1ccccc1
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.122g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.283g/mol
Monoisotopic Mass:
229.122g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
47.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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