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Molecule
Rebamipide
CAS: 90098-04-7 · C19H15ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90098-04-7
- Molecular Formula
- C19H15ClN2O4
- Molecular Mass
- 370.79 g/mol
Identifiers
CAS Registry Number
90098-04-7
SMILES
O=C(NC(Cc1cc(O)nc2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChI Key
ALLWOAVDORUJLA-UHFFFAOYSA-N
InChI
InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
Names and Synonyms
- Rebamipide Common Name
- 4-Quinolinepropanoic acid, α-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo- Synonym
- α-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid Synonym
- OPC 12759 Synonym
- Proamipide Synonym
- Rebamipide Synonym
- Mucosta Synonym
- Rebator Synonym
- 2-(4-Chloro-benzoylamino)-3-(2-hydroxy-quinolin-4-yl)-propionic acid Synonym
- 2-(4-Chloro-benzoylamino)-3-(2-oxo-1,2-dihydro-quinolin-4-yl)-propionic acid Synonym
- 2-[(4-Chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.79 g/mol | CAS Common Chemistry |
| 370.79200000000003 g/mol | RDKit | |
| 370.792 g/mol | RDKit | |
| 370.789 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(C=2C=CC=CC2N1)CC(NC(=O)C3=CC=C(Cl)C=C3)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=ALLWOAVDORUJLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248-257 °C (decomp) | CAS Common Chemistry |
| Name | Rebamipide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.52 Ų | RDKit |
| 98.99 Ų | chempirical lib | |
| LogP | 3.0195000000000007 | RDKit |
| 3.0195 | RDKit | |
| Molar Refractivity | 97.45380000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 370.07203464 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 |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 370.79 g/mol. Edit any field — others recompute live.
