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133-17-5

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Basic Information
CAS No.: 133-17-5
Name: SODIUM O-IODOHIPPURATE
Molecular Structure:
Molecular Structure of 133-17-5 (SODIUM O-IODOHIPPURATE)
Formula: C9H8 I N O3 . Na
Molecular Weight: 328.07
Synonyms: Glycine,N-(2-iodobenzoyl)-, monosodium salt (9CI); Hippuric acid, o-iodo-, monosodiumsalt (8CI); Hippuric acid, o-iodo-, sodium salt (6CI); Hippodin; Hippuran;Iodairal; Iodohippuran; Jodairol; Medopaque; Orthoiodin; Renumbral; Sodiumo-iodohippurate; Urocontrast; o-Iodohippurate sodium
Density: g/cm3
Boiling Point: 480.9°Cat760mmHg
Flash Point: 244.6°C
Safety: Moderately toxic by intravenous route. When heated to decomposition it emits toxic fumes of I−, Na2O, NOx, and Na2O.
PSA: 69.23000
LogP: 0.16180
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Chemistry

Molecule structure of Hippodin (CAS NO.133-17-5) :

IUPAC Name: sodium 2-[(2-iodobenzoyl)amino]acetate 
Molecular Weight: 327.05102 g/mol
Molecular Formula: C9H7INNaO3 
Boiling Point: 480.9 °C at 760 mmHg
Flash Point: 244.6 °C
Enthalpy of Vaporization: 78.52 kJ/mol
Vapour Pressure: 4.67E-10 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 326.936831
MonoIsotopic Mass: 326.936831
Topological Polar Surface Area: 69.2
Heavy Atom Count: 15
Complexity: 237
Canonical SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I.[Na+]
InChI: InChI=1S/C9H8INO3.Na/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13;/h1-4H,5H2,(H,11,14)(H,12,13);/q;+1/p-1
InChIKey: XYITYKDGJLHYPW-UHFFFAOYSA-M
EINECS of Hippodin (CAS NO.133-17-5) : 205-097-5

Toxicity Data With Reference

1.    

ivn-rat LD50:4000 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 116 (1956),394.
2.    

ivn-mus LD50:3800 mg/kg

     MECHAN    Medicinal Chemistry, A Series of Reviews. 6 (1963),290.

Safety Profile

Moderately toxic by intravenous route. When heated to decomposition it emits toxic fumes of I−, Na2O, NOx, and Na2O.

Specification

 Hippodin (CAS NO.133-17-5) is also called Hippuran ; Iodairal ; Iodohippura ; Iodohippuran ; Iodohippurate sodium ; Jodairol ; Medopaque ; N-(2-Iodobenzoyl)glycine monosodium salt ; NSC 63351 ; Orthoiodin ; Renumbral ; Sodium iodohippurate ; Sodium o-iodohippurate ; Sodium orthoiodohippurate ; Urocontrast ; o-Iodohippurate sodium ; o-Jodhippursaeure natrium ; o-Jodhippursaeure natrium [German] ; Glycin, N-(2-iodobenzoyl)-, monosodium salt (9CI) ; Glycine, N-(2-iodobenzoyl)-, monosodium salt (9CI) ; Hippuric acid, o-iodo-, monosodium salt ; Sodium 2-iodohippurate .