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27693-62-5 | Ethanone, 1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]-, sulfate (2:1)
CAS No: 27693-62-5 Catalog No: AG002UI6 MDL No:
Product Description
Catalog Number:
AG002UI6
Chemical Name:
Ethanone, 1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]-, sulfate (2:1)
CAS Number:
27693-62-5
Molecular Formula:
C22H32N2O10S
Molecular Weight:
516.5619
IUPAC Name:
1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone;sulfuric acid
InChI:
InChI=1S/C11H15NO3.H2O4S/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h3-5,7,12-14H,6H2,1-2H3;(H2,1,2,3,4)
InChI Key:
MFAZYWHKZJBEDE-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)O.CC(NCC(=O)c1ccc(c(c1)O)O)C.CC(NCC(=O)c1ccc(c(c1)O)O)C
EC Number:
248-613-4
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.073g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
307.317g/mol
Monoisotopic Mass:
307.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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