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Ketorolac
CAS: 74103-06-3 | C15H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74103-06-3
Molecular Formula:
C15H13NO3
Molecular Mass:
255.27 g/mol
Names and Synonyms:
Ketorolac
1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-
1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (±)-
5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
RS 37619
Ketorolac
(±)-Ketorolac
Acular LS
Sprix
Keromin
Sukerin
AAGN 199584
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
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)
Key Properties
Melting Point
160.5 °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 | 255.27 g/mol | CAS Common Chemistry |
| 255.27299999999997 g/mol | RDKit | |
| 255.089543276 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 2.291 | RDKit |
| Molar Refractivity | 69.30030000000002 | RDKit |
