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(±)-Iopanoic Acid
CAS: 96-83-3 | C11H12I3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-83-3
Molecular Formula:
C11H12I3NO2
Molecular Mass:
570.93 g/mol
Names and Synonyms:
(±)-Iopanoic Acid
Benzenepropanoic acid, 3-amino-α-ethyl-2,4,6-triiodo-
Hydrocinnamic acid, 3-amino-α-ethyl-2,4,6-triiodo-
3-Amino-α-ethyl-2,4,6-triiodobenzenepropanoic acid
3-Amino-α-ethyl-2,4,6-triiodohydrocinnamic acid
2-(3-Amino-2,4,6-triiodobenzyl)butyric acid
3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid
Copanoic
2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid
Iodopanic acid
Iodopanoic acid
Iopanoic acid
Jopagnost
Telepaque
α-Ethyl-β-(3-amino-2,4,6-triiodophenyl)propionic acid
3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropionic acid
Colepax
Iopanoicum
Cholevid
Iopagnost
Bilijodon
Choladine
Cistobil
(±)-Iopanoic acid
NSC 41706
2-[(5-Amino-2,4,6-triiodophenyl)methyl]butanoic acid
2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoic acid
2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid
Identifiers:
SMILES:
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChI:
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
Key Properties
Melting Point
155.2 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.93 g/mol | CAS Common Chemistry |
| 570.9340000000001 g/mol | RDKit | |
| 570.8002226240001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(CC=1C(I)=CC(I)=C(N)C1I)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=OIRFJRBSRORBCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155.2 °C | CAS Common Chemistry |
| Name | (±)-Iopanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 3.7359000000000018 | RDKit |
| Molar Refractivity | 94.12620000000003 | RDKit |
