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| CAS No.: | 156604-79-4 |
|---|---|
| Name: | Dexketoprofen trometamol |
| Molecular Structure: | |
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|
| Formula: | C16H14O3·C4H11NO3 |
| Molecular Weight: | 375.42 |
| Synonyms: | 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (S)-3-benzoyl-alpha-methylbenzeneacetate (salt);1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (alphaS)-3-benzoyl-alpha-methylbenzeneacetate (salt);Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (alphaS)-, compd with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1);2-amino-2-(hydroxymethyl)propane-1,3-diol; 2-(3-benzoylphenyl)propanoic acid;(S)-Ketoprofen trometamol;Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (S)-, compd with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1); |
| EINECS: | 244-759-8 |
| Melting Point: | 104.8-105.1° |
| Boiling Point: | 431.3 °C at 760 mmHg |
| Flash Point: | 228.8 °C |
| PSA: | 141.08000 |
| LogP: | 1.46680 |
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Specification
The Dexketoprofen trometamol, with the CAS registry number 156604-79-4, is also known as Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (alphaS)-, compd with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1). This chemical's molecular formula is C16H14O3·C4H11NO3 and molecular weight is 375.42. What's more, its systematic name is 2-(3-benzoylphenyl)propanoic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1). Its classification codes are: (1)Analgesics; (2)Analgesics, Non-Narcotic; (3)Anti-Inflammatory Agents; (4)Anti-Inflammatory Agents, Non-Steroidal; (5)Antirheumatic Agents; (6)Peripheral Nervous System Agents; (7)Sensory System Agents. It is a water-soluble tromethamine salt of the racemic ketoprofen, rac( -)-ketoprofen.
Physical properties of Dexketoprofen trometamol are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 4.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Flash Point: 228.8 °C; (14)Enthalpy of Vaporization: 72.41 kJ/mol; (15)Boiling Point: 431.3 °C at 760 mmHg; (16)Vapour Pressure: 3.32E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c2cc(C(=O)c1ccccc1)ccc2)C.OCC(N)(CO)CO
(2)Std. 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
(3)Std. InChIKey: QUZMDHVOUNDEKW-UHFFFAOYSA-N