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Lumazine
CAS: 487-21-8 | C6H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
487-21-8
Molecular Formula:
C6H4N4O2
Molecular Mass:
164.12 g/mol
Names and Synonyms:
Lumazine
2,4(1H,3H)-Pteridinedione
Lumazine
2,4(3H,8H)-Pteridinedione
2,4-Pteridinediol
2,4-Dihydroxypteridine
Pteridine-2,4-dione
Lumazin
NSC 225113
NSC 41801
1,2,3,4-Tetrahydropteridine-2,4-dione
2,3,4,8-Tetrahydropteridine-2,4-dione
1H-Pteridine-2,4-dione
Identifiers:
SMILES:
Oc1nc(O)c2nccnc2n1
InChI:
InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
Key Properties
Melting Point
348.5 °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 | 164.12 g/mol | CAS Common Chemistry |
| 164.12399999999997 g/mol | RDKit | |
| 164.033425368 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2NC=CN=C2C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UYEUUXMDVNYCAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 348.5 °C | CAS Common Chemistry |
| Name | Lumazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.02000000000001 Ų | RDKit |
| LogP | -0.16900000000000015 | RDKit |
| Molar Refractivity | 38.45760000000001 | RDKit |
