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Molecule
7-Methylxanthine
CAS: 552-62-5 · C6H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 552-62-5
- Molecular Formula
- C6H6N4O2
- Molecular Mass
- 166.14 g/mol
Identifiers
CAS Registry Number
552-62-5
SMILES
Cn1cnc2nc(O)nc(O)c21
InChI Key
PFWLFWPASULGAN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Names and Synonyms
- 7-Methylxanthine Systematic Name
- 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl- Synonym
- Heteroxanthine Synonym
- 3,7-Dihydro-7-methyl-1H-purine-2,6-dione Synonym
- 7-Methylxanthine Synonym
- NSC 7861 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.14 g/mol | CAS Common Chemistry |
| 167.148 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C2=C(N=CN2C)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 7-Methylxanthine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.06 Ų | RDKit |
| 89.54 Ų | chempirical lib | |
| LogP | -0.22550000000000026 | RDKit |
| -0.2255 | RDKit | |
| Molar Refractivity | 39.633600000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 166.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 166.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N4O2.
