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Molecule
Ozagrel
CAS: 82571-53-7 · C13H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82571-53-7
- Molecular Formula
- C13H12N2O2
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
82571-53-7
SMILES
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChI Key
SHZKQBHERIJWAO-AATRIKPKSA-N
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+
Names and Synonyms
- Ozagrel Synonym
- 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)- Synonym
- 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (E)- Synonym
- (2E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]-2-propenoic acid Synonym
- Ozagrel Synonym
- (E)-4-(1-Imidazoylmethyl)cinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.251 g/mol | RDKit | |
| 229.259 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 228.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
