2-Deiodo Amidotrizoic Acid - CAS 162193-52-4

Catalog:	BB068562
Product Name:	2-Deiodo Amidotrizoic Acid
CAS:	162193-52-4
Synonyms:	3,5-Bis(acetylamino)-2,4-diiodobenzoic Acid; 3,5-Diacetamido-4,6-diiodobenzoic Acid; 3,5-Bis(acetylamino)-2,4-diiodo-benzoic Acid; Amidotrizoic Acid EP Impurity B

Technical Data

IUPAC Name:	3,5-diacetamido-2,4-diiodobenzoic acid
Description:	2-Deiodo Amidotrizoic Acid (Amidotrizoic Acid EP Impurity B) is can be obtained from 3,5-dinitrobenzoic acid and it can be used for adverse effect and biological study for quality environmental risk assessment of photolytic transformation products of iodinated X-ray contrast agent diatrizoic acid.
Molecular Weight:	488.02
Molecular Formula:	C11H10I2N2O4
Canonical SMILES:	CC(=O)NC1=C(C(=C(C(=C1)C(=O)O)I)NC(=O)C)I
InChI:	InChI=1S/C11H10I2N2O4/c1-4(16)14-7-3-6(11(18)19)8(12)10(9(7)13)15-5(2)17/h3H,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChI Key:	IUTSOSUQGPWYBZ-UHFFFAOYSA-N
References:	Rastogi, T., et al. Sci. Total Environ., 482-483, 378-388 (2014).

Complexity:	391
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	487.873
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	487.873
Rotatable Bond Count:	3
Topological Polar Surface Area:	95.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1