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Ozagrel
CAS: 82571-53-7 | C13H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82571-53-7
Molecular Formula:
C13H12N2O2
Molecular Mass:
228.25 g/mol
Names and Synonyms:
Ozagrel
2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)-
2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (E)-
(2E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]-2-propenoic acid
Ozagrel
(E)-4-(1-Imidazoylmethyl)cinnamic acid
Identifiers:
SMILES:
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChI:
InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
Key Properties
Melting Point
223-224 °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 | 228.25 g/mol | CAS Common Chemistry |
| 228.251 g/mol | RDKit | |
| 228.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)CN2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=SHZKQBHERIJWAO-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 223-224 °C | CAS Common Chemistry |
| Name | Ozagrel | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 2.0292 | RDKit |
| Molar Refractivity | 64.44080000000002 | RDKit |
