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Home > Bromides > 1000018-22-3
1000018-22-3 | 1-Piperazinecarboxylic acid, 4-[5-bromo-3-(methoxycarbonyl)-2-pyridinyl]-, 1,1-dimethylethyl ester
CAS No: 1000018-22-3 Catalog No: AG000095 MDL No:MFCD09864832
Product Description
Catalog Number:
AG000095
Chemical Name:
1-Piperazinecarboxylic acid, 4-[5-bromo-3-(methoxycarbonyl)-2-pyridinyl]-, 1,1-dimethylethyl ester
CAS Number:
1000018-22-3
Molecular Formula:
C16H22BrN3O4
Molecular Weight:
400.2676
MDL Number:
MFCD09864832
IUPAC Name:
tert-butyl 4-(5-bromo-3-methoxycarbonylpyridin-2-yl)piperazine-1-carboxylate
InChI:
InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(14(21)23-4)9-11(17)10-18-13/h9-10H,5-8H2,1-4H3
InChI Key:
YOCDALHJYLXODI-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)cnc1N1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.079g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.273g/mol
Monoisotopic Mass:
399.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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