Name: IOXILAN RELATED COMPOUND A (100 MG) (5-AMINO-2,4,6-TRIIODO-3 N-(2-HYDROXYETHYL)CARBA-MOYL BENZOIC ACID)
SKU: 22871-58-5

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Basic Information

Molecular Structure:
CAS No.:	22871-58-5
Name:	IOXILAN RELATED COMPOUND A (100 MG) (5-AMINO-2,4,6-TRIIODO-3 N-(2-HYDROXYETHYL)CARBA-MOYL BENZOIC ACID)

Formula:	C₁₀H₉I₃N₂O₄
Molecular Weight:	601.906
Synonyms:	Isophthalamicacid, 5-amino-N-(2-hydroxyethyl)-2,4,6-triiodo- (8CI);2,4,6-Triiodo-3-(N-hydroxyethylcarbamoyl)-5-aminobenzoicacid;5-Amino-2,4,6-triiodo-(N-b-hydroxyethyl)isophthalic acid monoamide;
Density:	2.677 g/cm³
Boiling Point:	520.5 °C at 760 mmHg
Flash Point:	268.6 °C
PSA:	112.65000
LogP:	2.47500

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Specification

The Benzoicacid, 3-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-, with the CAS registry number 22871-58-5, is also known as 5-Amino-N-(2-hydroxyethyl)-2,4,6-triiodoisophthalamic acid. This chemical's molecular formula is C₁₀H₉I₃N₂O₄ and molecular weight is 601.9029. Its systematic name is called 3-amino-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid.

Physical properties of Benzoicacid, 3-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.798; (11)Molar Refractivity: 95.93 cm³; (12)Molar Volume: 224.8 cm³; (13)Surface Tension: 89.6 dyne/cm; (14)Density: 2.677 g/cm³; (15)Flash Point: 268.6 °C; (16)Enthalpy of Vaporization: 83.54 kJ/mol; (17)Boiling Point: 520.5 °C at 760 mmHg; (18)Vapour Pressure: 1.16E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1c(C(O)=O)c(I)c(c(I)c1N)C(=O)NCCO
(2)InChI: InChI=1/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)
(3)InChIKey: WGLWRCXOMJLZME-UHFFFAOYAB