Basic information
- CAS
31127-80-7- Standard SMILES
CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I- InChIKey
BHCBLTRDEYPMFZ-UHFFFAOYSA-N- Molecular formula
- C16H20I3N3O7
- Average molar mass
- 747.06 g/mol
Overview
See other relationships...
Names & identifiers
- Preferred name
- 5-Acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
- IUPAC
- 5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
- English name
- 5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide
- Molecular formula
- C16H20I3N3O7
- Molecular weight
- 747.06
Names & synonyms
5-Acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamideRefChem:53185431127-80-75-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide5-Acetamido-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide1,3-BENZENEDICARBOXAMIDE, 5-(ACETYLAMINO)-N1,N3-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODO-Iomeprol hydrolysate-1UNII-BK2UH2P4365-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideMFCD080633545-acetylamino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide
Show more names
HYDROLYSATEIohexol Impurity Biohexol hydrolysate5-Acetamido-N<Iohexol Impurity 1Iodohyl hydrolysateIohexol HydrolyzateIodixanol Impurity BIOHEXOL INTERMEDIATE
5-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideBK2UH2P436Isophthalamide, 5-acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-(+/-)-5-(Acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide1,3-Benzenedicarboxamide, 5-(acetylamino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(ACETYLAMINO)-N1,N3-BIS(2,3-DIHYDROXYPROPYL)-2,4,6-TRIIODO-1,3-BENZENEDICARBOXAMIDE5-acetamido-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideN1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Melting point
- 274 · 274-276°C
- Boiling point
- 746.1 · 746.1±60.0 °C(Predicted)
- Density
- 2.289 · 2.289±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Sparingly, Heated), Methanol (Slightly, Heated)
- pka
- 11.45 · 11.45±0.46(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
- InChIKey
- BHCBLTRDEYPMFZ-UHFFFAOYSA-N
- SMILES
- C1(C(NCC(O)CO)=O)=C(I)C(NC(C)=O)=C(I)C(C(NCC(O)CO)=O)=C1I
- CAS DataBase Reference
- 31127 · 31127-80-7(CAS DataBase Reference)
- FDA UNII
- 2 UH2P436 · BK2UH2P436
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 29242990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses5-(Acetamido)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide can be used as an intermediate used in the synthesis of imaging agents such as Iohexol (I729500).
Upstream & downstream products
Downstream products
Suppliers100 total
兄弟科技股份有限公司0573-87006360
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
Related reactions
10 records
Compound notes
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