Back to Search
Molecule
Ozagrel Hydrochloride
CAS: 78712-43-3 · C13H13ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78712-43-3
- Molecular Formula
- C13H13ClN2O2
- Molecular Mass
- 264.71 g/mol
Identifiers
CAS Registry Number
78712-43-3
SMILES
Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChI Key
CWKFWBJJNNPGAM-IPZCTEOASA-N
InChI
InChI=1S/C13H12N2O2.ClH/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);1H/b6-5+;
Names and Synonyms
- Ozagrel Hydrochloride Common Name
- 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, hydrochloride (1:1), (2E)- Synonym
- 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, monohydrochloride, (E)- Synonym
- 2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, monohydrochloride, (2E)- Synonym
- OKY 046 Synonym
- Ozagrel hydrochloride Synonym
- Xanbon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.71 g/mol | CAS Common Chemistry |
| 264.712 g/mol | RDKit | |
| 265.717 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C=CC1=CC=C(C=C1)CN2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O2.ClH/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);1H/b6-5+; | CAS Common Chemistry |
| InChI Key | InChIKey=CWKFWBJJNNPGAM-IPZCTEOASA-N | CAS Common Chemistry |
| Melting Point | 214-217 °C | CAS Common Chemistry |
| Name | Ozagrel hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.4510000000000005 | RDKit |
| 2.451 | RDKit | |
| Molar Refractivity | 71.68880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 264.066555336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 264.71 g/mol. Edit any field — others recompute live.
