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87771-40-2

Basic Information
CAS No.: 87771-40-2
Name: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo-
Molecular Structure:
Molecular Structure of 87771-40-2 (1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo-)
Formula: C18H24I3N3O9
Molecular Weight: 807.16
Synonyms: 1,3-Benzenedicarboxamide,N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-(9CI);Ioversol;MP 328;Optiray;Optiray 320;
EINECS: 618-068-0
Density: 2.265 g/cm3
Melting Point: 180-182oC
Boiling Point: 864.9 °C at 760 mmHg
Flash Point: 476.9 °C
Solubility:
Appearance: Odorless white powder.
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 199.89000
LogP: -1.23420
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Chemistry

The Molecular Structure of 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo- (CAS NO.87771-40-2):

Empirical Formula: C18H24I3N3O9
Molecular Weight: 807.1113
Nominal Mass: 807 Da
Average Mass: 807.1113 Da
Monoisotopic Mass: 806.864634 Da
Index of Refraction: 1.738
Molar Refractivity: 143.48 cm3
Molar Volume: 356.2 cm3
Surface Tension: 91.3 dyne/cm
Density: 2.265 g/cm3
Flash Point: 476.9 °C
Enthalpy of Vaporization: 131.69 kJ/mol
Boiling Point: 864.9 °C at 760 mmHg
Vapour Pressure: 6.43E-32 mmHg at 25°C
Water Solubility: 115 mg/L at 25°C
Vapor Pressure: 2.98E-31 mm Hg at 25°C
InChI
InChI=1/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
Smiles
c1(N(C(CO)=O)CCO)c(c(c(I)c(c1I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I 
Classification Code: Contrast media,Diagnostic aid [radiopaque medium] ,Drug / Therapeutic Agent,Reproductive Effect

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intracrebral 240mg/kg (240mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 34, Pg. 1777, 1992.
dog LDLo intravenous 12gm/kg (12000mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 34, Pg. 1777, 1992.
mouse LD50 intravenous 38372mg/kg (38372mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

LIVER: OTHER CHANGES

KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"
Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20, Pg. 1127, 1992.
rat LD50 intracrebral 1314mg/kg (1314mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 769, 1994.
rat LD50 intravenous 21200mg/kg (21200mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1275, 1994.
Link to PubMed
rat LD50 parenteral 833mg/kg (833mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 769, 1994.

Specification

 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo- (CAS NO.87771-40-2) is also called as N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)glycolamido)-2,4,6-triiodoisophthalamide .

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