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Doxofylline
CAS: 69975-86-6 | C11H14N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69975-86-6
Molecular Formula:
C11H14N4O4
Molecular Mass:
266.26 g/mol
Names and Synonyms:
Doxofylline
1H-Purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-
Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-
7-(1,3-Dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
2-(7′-Theophyllinemethyl)-1,3-dioxolane
ABC 1213
Dioxyfilline
Doxophylline
Doxofylline
Ansimar
Maxivent
ABC 12/3
Ventax
Synasma
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChI:
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
Key Properties
Melting Point
144-145.5 °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 | 266.26 g/mol | CAS Common Chemistry |
| 266.25699999999995 g/mol | RDKit | |
| 266.101504928 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=CN2CC3OCCO3)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWXIGFIVGWUZAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145.5 °C | CAS Common Chemistry |
| Name | Doxofylline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.28 Ų | RDKit |
| LogP | -1.1933999999999994 | RDKit |
| Molar Refractivity | 65.90700000000002 | RDKit |
