CAS 76801-93-9 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide (HCID 10395011)

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Grundinformationen

CAS: 76801-93-9
Standard-SMILES: Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIKey: KAEGSAWWVYMWIQ-UHFFFAOYSA-N
Summenformel: C14H18I3N3O6
Durchschnittliche Molmasse: 705,02 g/mol
Monoisotopische Masse: 704,8329793

Überblick

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Namen und Bezeichner

Bevorzugter Name: 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
IUPAC: 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Englischer Name: 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
Summenformel: C14H18I3N3O6
Molmasse: 705.02

Namen und Synonyme

DTXSID909981245-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamideRefChem:532388DTXCID20142512076801-93-95-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide5-Amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamideIohexol EP Impurity JMFCD080633555-Amino-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamideIomeprol intermediate-15-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Weitere Namen anzeigen

Iohexol iodideIoversol impurityN-bis(25-Amino-N6-triiodo-1Iodinol iodideIodixanol iodideIohexol Impurity 7Ioversol Impurity 4

5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide5046WWA5VH5-Amino-N,N inverted exclamation mark -bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide3,5-Bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline1,3-Benzenedicarboxamide, 5-amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-(+/-)-5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideIohexol IntermediateC14H18I3N3O6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 165 Å²
H-Brücken-Donoren: 7
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 8
Schwere Atome: 26
Formalladung: 0
Komplexität: 449

Physikochemische Eigenschaften

Schmelzpunkt: 195 °C · 195°C (dec.)
Siedepunkt: 684.9 · 684.9±55.0 °C(Predicted)
Dichte: 2.386 · 2.386±0.06 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 25℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly, Heated), Methanol (Slightly)
pka: 11.58 · 11.58±0.46(Predicted)
Farbe: White to Off-White
Stabilität: Hygroscopic
Major Application: pharmaceutical
InChI: InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
InChIKey: KAEGSAWWVYMWIQ-UHFFFAOYSA-N
SMILES: C1(C(NCC(O)CO)=O)=C(I)C(N)=C(I)C(C(NCC(O)CO)=O)=C1I
LogP: -1.81 at · -1.81 at 23℃ and pH5.83

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2924296000
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide is an experimental compound that is used in the industrial preparation of pharmaceuticals and agricultural chemicals. It has a molecular weight of 191.14 g/mol. The crystallization process involves the use of ethanol to create supersaturation and then cooling to induce crystallization. This compound can be synthesized by an iodination reaction with x-ray irradiation at low temperatures.