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Molecule
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
Identifiers
CAS Registry Number
519-37-9
SMILES
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChI Key
NWPRCRWQMGIBOT-UHFFFAOYSA-N
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
Names and Synonyms
- Etofylline Common Name
- Corophyllin-N Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- Synonym
- Theophylline, 7-(2-hydroxyethyl)- Synonym
- 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione Synonym
- Cordalin Synonym
- Etofylline Synonym
- 7-(β-Hydroxyethyl)theophylline Synonym
- 7-(2-Hydroxyethyl)theophylline Synonym
- Oxyethyltheophylline Synonym
- Oxyphylline Synonym
- Phyllocormin N Synonym
- 7-(Hydroxyethyl)theophylline Synonym
- Hydroxyethyltheophylline Synonym
- 7-(2-Hydroxyethyl)-1,3-dimethylxanthine Synonym
- Oxytheonyl Synonym
- Oxphylline Synonym
- Aethophyllinum Synonym
- Ascorphylline Synonym
- Bio-phylline Synonym
- Dilaphyllin Synonym
- Soluphylline Synonym
- Frekaphyllin Synonym
- 7-Theophyllineethanol Synonym
- Oxyphyllin Synonym
- KT 200G Synonym
- Etophyllin Synonym
- Oxyethophylline Synonym
- Etophylline Synonym
- NSC 113373 Synonym
- 1,3-Dimethyl-7-(2-hydroxyethyl)xanthine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.21999999999997 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.04999999999998 Ų | RDKit |
| 82.05 Ų | RDKit | |
| LogP | -1.5739999999999998 | RDKit |
| -1.574 | RDKit | |
| Molar Refractivity | 57.30080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 224.090940244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 224.22 g/mol. Edit any field — others recompute live.
