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Theofibrate
CAS: 54504-70-0 | C19H21ClN4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54504-70-0
Molecular Formula:
C19H21ClN4O5
Molecular Mass:
420.85 g/mol
Names and Synonyms:
Theofibrate
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
ML 1024
Etofylline clofibrate
Duolip
Theofibrate
Etophylline clofibrate
Ethophylline clofibrate
NSC 234348
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChI:
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
Key Properties
Melting Point
133-135 °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 | 420.85 g/mol | CAS Common Chemistry |
| 420.8530000000001 g/mol | RDKit | |
| 420.12004745200005 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)C(OC3=CC=C(Cl)C=C3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYAKGJDISSNVPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-135 °C | CAS Common Chemistry |
| Name | Theofibrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 97.35 Ų | RDKit |
| LogP | 1.487899999999999 | RDKit |
| Molar Refractivity | 107.33300000000006 | RDKit |
