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Etofylline
CAS: 519-37-9 | C9H12N4O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
519-37-9
Molecular Formula:
C9H12N4O3
Molecular Mass:
224.22 g/mol
Names and Synonyms:
Etofylline
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-
Theophylline, 7-(2-hydroxyethyl)-
3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione
Cordalin
Etofylline
7-(β-Hydroxyethyl)theophylline
7-(2-Hydroxyethyl)theophylline
Oxyethyltheophylline
Oxyphylline
Phyllocormin N
7-(Hydroxyethyl)theophylline
Hydroxyethyltheophylline
7-(2-Hydroxyethyl)-1,3-dimethylxanthine
Oxytheonyl
Oxphylline
Aethophyllinum
Ascorphylline
Bio-phylline
Corophyllin-N
Dilaphyllin
Soluphylline
Frekaphyllin
7-Theophyllineethanol
Oxyphyllin
KT 200G
Etophyllin
Oxyethophylline
Etophylline
NSC 113373
1,3-Dimethyl-7-(2-hydroxyethyl)xanthine
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChI:
InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
Key Properties
Melting Point
158 °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 | 224.22 g/mol | CAS Common Chemistry |
| 224.21999999999997 g/mol | RDKit | |
| 224.090940244 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=CN2CCO)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWPRCRWQMGIBOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Etofylline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.04999999999998 Ų | RDKit |
| LogP | -1.5739999999999998 | RDKit |
| Molar Refractivity | 57.30080000000002 | RDKit |
