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5321-48-2 | 1-(3-Methylbenzyl)piperazine
CAS No: 5321-48-2 Catalog No: AG003CXI MDL No:MFCD01321003
Product Description
Catalog Number:
AG003CXI
Chemical Name:
1-(3-Methylbenzyl)piperazine
CAS Number:
5321-48-2
Molecular Formula:
C12H18N2
Molecular Weight:
190.2847
MDL Number:
MFCD01321003
IUPAC Name:
1-[(3-methylphenyl)methyl]piperazine
InChI:
InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
InChI Key:
VTEOTZPEMDQENX-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)CN1CCNCC1
EC Number:
226-184-4
NSC Number:
30681
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.147g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
190.29g/mol
Monoisotopic Mass:
190.147g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
15.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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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