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4406-42-2 | Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-, monosodium salt (8CI)
CAS No: 4406-42-2 Catalog No: AG00DMOV MDL No:MFCD00063054
Product Description
Catalog Number:
AG00DMOV
Chemical Name:
Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-, monosodium salt (8CI)
CAS Number:
4406-42-2
Molecular Formula:
C15H11I3NNaO4
Molecular Weight:
672.9553
MDL Number:
MFCD00063054
IUPAC Name:
sodium;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
InChI:
InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1
InChI Key:
SBXXSUDPJJJJLC-UHFFFAOYSA-M
SMILES:
[O-]C(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N.[Na+]
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
672.772g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
672.959g/mol
Monoisotopic Mass:
672.772g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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