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Molecule
Ketorolac
CAS: 74103-06-3 · C15H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74103-06-3
- Molecular Formula
- C15H13NO3
- Molecular Mass
- 255.27 g/mol
Identifiers
CAS Registry Number
74103-06-3
SMILES
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChI Key
OZWKMVRBQXNZKK-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
Names and Synonyms
- Ketorolac Synonym
- 1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro- Synonym
- 1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (±)- Synonym
- 5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid Synonym
- RS 37619 Synonym
- Ketorolac Synonym
- (±)-Ketorolac Synonym
- Acular LS Synonym
- Sprix Synonym
- Keromin Synonym
- Sukerin Synonym
- AAGN 199584 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.27 g/mol | CAS Common Chemistry |
| 255.27299999999997 g/mol | RDKit | |
| 255.273 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C2=CC=C(C(=O)C=3C=CC=CC3)N2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=OZWKMVRBQXNZKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | Ketorolac | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 2.291 | RDKit |
| Molar Refractivity | 69.30030000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 255.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 255.27 g/mol. Edit any field — others recompute live.
