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Acemetacin
CAS: 53164-05-9 | C21H18ClNO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
53164-05-9
Molecular Formula:
C21H18ClNO6
Molecular Mass:
415.83 g/mol
Names and Synonyms:
Acemetacin
1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl ester
Acemetacin
TVX 1322
Rantudil
K 708
Acemethacin
1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester
Acemet
Rheumibis
Solart
TV 1322
Emflex
Acemix
2-[2-[1-[(4-Chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl]acetyloxy]acetic acid
Rheutrop
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester
Acemethazine
2-[2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
Identifiers:
SMILES:
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
Key Properties
Melting Point
151.5 °C
CAS Common Chemistry
Density
1.43 g/cm³
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 | 415.83 g/mol | CAS Common Chemistry |
| 415.82900000000006 g/mol | RDKit | |
| 415.082264976 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.428 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)COC(=O)CC=1C=2C=C(OC)C=CC2N(C(=O)C3=CC=C(Cl)C=C3)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=FSQKKOOTNAMONP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.5 °C | CAS Common Chemistry |
| Name | Acemetacin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.82999999999998 Ų | RDKit |
| LogP | 3.4705200000000014 | RDKit |
| Molar Refractivity | 106.7063 | RDKit |
