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Home > Bromides > 1012060-13-7
1012060-13-7 | Benzoic acid, 4-[4-[(2-broMophenyl)Methyl]-1-piperazinyl]-3-nitro-, 1,1-diMethylethyl ester
CAS No: 1012060-13-7 Catalog No: AG0003YY MDL No:
Product Description
Catalog Number:
AG0003YY
Chemical Name:
Benzoic acid, 4-[4-[(2-broMophenyl)Methyl]-1-piperazinyl]-3-nitro-, 1,1-diMethylethyl ester
CAS Number:
1012060-13-7
Molecular Formula:
C22H26BrN3O4
Molecular Weight:
476.3635
IUPAC Name:
tert-butyl 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-3-nitrobenzoate
InChI:
InChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(27)16-8-9-19(20(14-16)26(28)29)25-12-10-24(11-13-25)15-17-6-4-5-7-18(17)23/h4-9,14H,10-13,15H2,1-3H3
InChI Key:
XJCBGSSEFOCTTL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCN(CC1)Cc1ccccc1Br)C(=O)OC(C)(C)C
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.111g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
476.371g/mol
Monoisotopic Mass:
475.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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