3,5-Diiodo-4-hydroxyphenylacetic Acid Ethyl Ester - CAS 90917-49-0

Catalog:	BB067451
Product Name:	3,5-Diiodo-4-hydroxyphenylacetic Acid Ethyl Ester
CAS:	90917-49-0
Synonyms:	(4-Hydroxy-3,5-diiodophenyl)acetic Acid Ethyl Ester; 4-Hydroxy-3,5-diiodo-benzeneacetic Acid Ethyl Ester

Technical Data

IUPAC Name:	ethyl 2-(4-hydroxy-3,5-diiodophenyl)acetate
Description:	3,5-Diiodo-4-hydroxyphenylacetic Acid Ethyl Ester is an intermediate in the preparation of thyroxine (T425601) and it's derivatives.
Molecular Weight:	431.99
Molecular Formula:	C10H10I2O3
Canonical SMILES:	CCOC(=O)CC1=CC(=C(C(=C1)I)O)I
InChI:	InChI=1S/C10H10I2O3/c1-2-15-9(13)5-6-3-7(11)10(14)8(12)4-6/h3-4,14H,2,5H2,1H3
InChI Key:	OICDFUWSAQEXEK-UHFFFAOYSA-N
Melting Point:	117 - 120°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	Amber Vial, -20°C Freezer
References:	Bell, N. et al. Can. J. Chem., 75, 873 (1997); Ziegler, H. & Marr, C. J. Org. Chem., 27, 3335 (1962).

Complexity:	211
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	431.87194
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	431.87194
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3