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Molecule
Ketorolac Tromethamine
CAS: 74103-07-4 · C19H24N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74103-07-4
- Molecular Formula
- C19H24N2O6
- Molecular Mass
- 376.41 g/mol
Identifiers
CAS Registry Number
74103-07-4
SMILES
NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChI Key
BWHLPLXXIDYSNW-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2
Names and Synonyms
- Ketorolac Tromethamine Synonym
- 1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) Synonym
- 1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro-, (±)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (±)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (1:1) (salt) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (1:1) (salt) Synonym
- Ketorolac tromethamine Synonym
- Toradol Synonym
- Acular Synonym
- Ketorolac trometamol Synonym
- Lixidol Synonym
- Toratex Synonym
- Tarazyn Synonym
- Dolac Synonym
- Ketanov Synonym
- Trometamol Ketorolac Synonym
- Ketorol Synonym
- ketorolac tris salt Synonym
- Acuvail Synonym
- Acular PF Synonym
- Ketolac Synonym
- ISV 304 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.41 g/mol | CAS Common Chemistry |
| 376.40900000000016 g/mol | RDKit | |
| 376.409 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C2=CC=C(C(=O)C=3C=CC=CC3)N2CC1.OCC(N)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BWHLPLXXIDYSNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ketorolac tromethamine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 146.01 Ų | RDKit |
| 144.09 Ų | chempirical lib | |
| LogP | -0.048200000000000076 | RDKit |
| -0.0482 | RDKit | |
| Molar Refractivity | 97.47610000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 376.16343648799995 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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| 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 = 376.41 g/mol. Edit any field — others recompute live.
