5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide - CAS 76801-93-9
Catalog: |
BB035704 |
Product Name: |
5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide |
CAS: |
76801-93-9 |
Synonyms: |
5-Amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide; 3,5-Bis(2,3-dihydroxypropylaminocarbonyl)-2,4,6-triiodoaniline; 5-Amino-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide; 5-Amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide; USP Iohexol Related Compound B |
IUPAC Name: | 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide |
Description: | Used as an intermediate in the industrial preparation of non-ionic X-ray contrast agents such as Iohexol (I729500), Ioversol (I737000), Ioxilan (I737500), Iopamidol (I735600). |
Molecular Weight: | 705.02 |
Molecular Formula: | C14H18I3N3O6 |
Canonical SMILES: | C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I |
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) |
InChI Key: | KAEGSAWWVYMWIQ-UHFFFAOYSA-N |
Boiling Point: | 684.911 °C at 760 mmHg |
Melting Point: | >180 °C (dec.) |
Purity: | 98 % |
Density: | 2.386 g/cm3 |
Solubility: | Soluble in DMSO, Methanol |
Appearance: | White to off-white solid |
Storage: | Store at -20 °C, under inert atmosphere |
MDL: | MFCD08063355 |
LogP: | 0.61160 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021198386-A1 | Continuous crystallisation method | 20200331 |
US-2021060183-A1 | Reactive multi-arm polymers having branched end groups | 20190828 |
US-2021062004-A1 | Radiopaque multi-armed polymers and compositions, systems and methods pertaining to the same | 20190828 |
WO-2021041230-A1 | Radiopaque multi-armed polymers and compositions, systems and methods pertaining to the same | 20190828 |
WO-2021041234-A1 | Reactive multi-arm polymers having branched end groups | 20190828 |
Complexity: | 449 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 704.8330 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 7 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 704.8330 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 165 Å2 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.9 |
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