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2508-84-1 | 1H-Pyrazole-3-carboxylic acid, 4-amino-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-
CAS No: 2508-84-1 Catalog No: AG002QFI MDL No:
Product Description
Catalog Number:
AG002QFI
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 4-amino-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-
CAS Number:
2508-84-1
Molecular Formula:
C10H9N3O6S
Molecular Weight:
299.2600
IUPAC Name:
4-amino-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
InChI:
InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)
InChI Key:
VBKMDGXBOWYWHE-UHFFFAOYSA-N
SMILES:
O=C1N(N=C(C1N)C(=O)O)c1ccc(cc1)S(=O)(=O)O
EC Number:
219-721-9
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.021g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
299.257g/mol
Monoisotopic Mass:
299.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.9
Literature
| Title | Journal |
|---|---|
| Immunological studies on tartrazine and its metabolites. I. Animal studies. | International archives of allergy and applied immunology 19850101 |
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