N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide
Grundinformationen
- CAS
76820-34-3- Standard-SMILES
O=C(NCC(O)CO)c1cc(C(=O)NCC(O)CO)cc([N+](=O)[O-])c1- InChIKey
LJEBHEAPZMNBSI-UHFFFAOYSA-N- Summenformel
- C14H19N3O8
- Durchschnittliche Molmasse
- 357,32 g/mol
- Monoisotopische Masse
- 357,11721457
Namen und Bezeichner
- Bevorzugter Name
- N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide
- IUPAC
- 1-N,3-N-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide
- Englischer Name
- N,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide
- Summenformel
- C14H19N3O8
- Molmasse
- 357.32
Namen und Synonyme
N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamideDTXSID101175944RefChem:831305DTXCID80160731876820-34-3N1,N3-Bis(2,3-dihydroxypropyl)-5-nitroisophthalamideN,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide1-N,3-N-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamideN1,N3-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamideN,N'-Bis(2,3-dihydroxypropyl)-5-nitro-isophthalamideMFCD06657564R5E9U49190
Weitere Namen anzeigen
Iohexol USP RC CIohexol Impurity 31Iohexol Related CoMpound CIohexol USP Related Compound CN,N'-Bis(2,3-dihydroxypropyl)-5-nitIohexol Impurity 18（Iohexol USP RC C）N,N'-Bis(2,3-Dihydorxypropyl)-5-BenzenediformamideN,N-Bis-(2,3-dihydroxypropyl)-5-nitroisophthalamide
(+/-)-N,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-nitro-5-nitro-N,N'-bis(2,3-dihydroxypropyl)isophthalamideIohexol Impurity 16UNII-R5E9U49190N,N'-bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide; Iohexol Related Compound CIohexol impurity CSCHEMBL6865356
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,3
- Polarare Oberfläche (TPSA)
- 185 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 435
Physikochemische Eigenschaften
- Schmelzpunkt
- 140 °C · >140°C (dec.)
- Dichte
- 1.347 at · 1.347 at 20℃
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Stabilität
- Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C14H19N3O8/c18-6-11(20)4-15-13(22)8-1-9(3-10(2-8)17(24)25)14(23)16-5-12(21)7-19/h1-3,11-12,18-21H,4-7H2,(H,15,22)(H,16,23)
- InChIKey
- LJEBHEAPZMNBSI-UHFFFAOYSA-N
- SMILES
- C1(C(NCC(O)CO)=O)=CC([N+]([O-])=O)=CC(C(NCC(O)CO)=O)=C1
- LogP
- -1.36 at · -1.36 at 23℃ and pH6
- CAS Datenbank
- 76820 · 76820-34-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2924296000
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
BeschreibungN,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide is a non-ionic organic compound that can be used as a reaction intermediate for the preparation of amidated iodinated x-ray contrast media. The amidation reaction is typically carried out in aqueous solution with an acid catalyst at room temperature for up to 24 hours. The amidation reaction condition and time can be optimized depending on the desired end product. Industrial preparation of iohexol typically involves the use of an x-ray generator and iopamidol, which is synthesized from diethylene triamine and ethylenediamine.
VerwendenN,N'-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide is used in the preparation of X-ray contrast agents.
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