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Molecule
Benzeneacetic Acid, 3-Benzoyl-Α-Methyl-, Compd. With 2-Amino-2-(Hydroxymethyl)-1,3-Propanediol (1:1), (Αs)-
CAS: 156604-79-4 · C20H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156604-79-4
- Molecular Formula
- C20H25NO6
- Molecular Mass
- 375.42 g/mol
Identifiers
CAS Registry Number
156604-79-4
SMILES
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(CO)(CO)CO
InChI Key
QUZMDHVOUNDEKW-MERQFXBCSA-N
InChI
InChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1
Names and Synonyms
- Benzeneacetic Acid, 3-Benzoyl-Α-Methyl-, Compd. With 2-Amino-2-(Hydroxymethyl)-1,3-Propanediol (1:1), (Αs)- Synonym
- Benzeneacetic acid, 3-benzoyl-α-methyl-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1), (αS)- Synonym
- Benzeneacetic acid, 3-benzoyl-α-methyl-, (S)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) Synonym
- Benzeneacetic acid, 3-benzoyl-α-methyl-, (αS)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (S)-3-benzoyl-α-methylbenzeneacetate (salt) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (αS)-3-benzoyl-α-methylbenzeneacetate (salt) Synonym
- S-(+)-Ketoprofen trometamol Synonym
- Dexketoprofen trometamol Synonym
- (S)-Ketoprofen trometamol Synonym
- Dexketoprofen Tromethamine salt Synonym
- Enantyum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.42 g/mol | CAS Common Chemistry |
| 375.42100000000016 g/mol | RDKit | |
| 375.421 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C.OCC(N)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUZMDHVOUNDEKW-MERQFXBCSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 3-benzoyl-α-methyl-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 141.08 Ų | RDKit |
| LogP | 0.7665 | RDKit |
| Molar Refractivity | 100.54310000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 375.16818751999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 375.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H25NO6.
