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1171690-78-0 | Benzeneacetic acid, 2-amino-4-bromo-5-methyl-α-oxo-, sodium salt (1:1)
CAS No: 1171690-78-0 Catalog No: AG000DTW MDL No:
Product Description
Catalog Number:
AG000DTW
Chemical Name:
Benzeneacetic acid, 2-amino-4-bromo-5-methyl-α-oxo-, sodium salt (1:1)
CAS Number:
1171690-78-0
Molecular Formula:
C9H7BrNNaO3
Molecular Weight:
280.0505
IUPAC Name:
sodium;2-(2-amino-4-bromo-5-methylphenyl)-2-oxoacetate
InChI:
InChI=1S/C9H8BrNO3.Na/c1-4-2-5(8(12)9(13)14)7(11)3-6(4)10;/h2-3H,11H2,1H3,(H,13,14);/q;+1/p-1
InChI Key:
AJWBNZZKMPKMFF-UHFFFAOYSA-M
SMILES:
[O-]C(=O)C(=O)c1cc(C)c(cc1N)Br.[Na+]
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.951g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.053g/mol
Monoisotopic Mass:
278.951g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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