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Ampiroxicam
CAS: 99464-64-9 | C20H21N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99464-64-9
Molecular Formula:
C20H21N3O7S
Molecular Mass:
447.47 g/mol
Names and Synonyms:
Ampiroxicam
Carbonic acid, ethyl 1-[[2-methyl-1,1-dioxido-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl]oxy]ethyl ester
Carbonic acid, ethyl 1-[[2-methyl-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl]oxy]ethyl ester, S,S-dioxide
2H-1,2-Benzothiazine, carbonic acid deriv.
Ampiroxicam
CP 65703
Nasil
Flucam
Identifiers:
SMILES:
CCOC(=O)OC(C)OC1=C(C(O)=Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChI:
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)
Key Properties
Melting Point
159-161 °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 | 447.47 g/mol | CAS Common Chemistry |
| 447.46900000000016 g/mol | RDKit | |
| 447.11002101200006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)OC(OC=1C=2C=CC=CC2S(=O)(=O)N(C1C(=O)NC3=NC=CC=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=LSNWBKACGXCGAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | Ampiroxicam | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 127.62 Ų | RDKit |
| LogP | 3.2082000000000015 | RDKit |
| Molar Refractivity | 110.92560000000002 | RDKit |
