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4-Hydroxy-6-Methyl-1,3,3A,7-Tetraazaindene
CAS: 2503-56-2 | C6H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2503-56-2
Molecular Formula:
C6H6N4O
Molecular Weight:
150.14100000000002 g/mol
Names and Synonyms:
4-Hydroxy-6-Methyl-1,3,3A,7-Tetraazaindene
NSC 511493
NSC 32071
5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
Stabilizer 583
4-Hydroxy-6-methyl-1,3,3a,7-tetrazaindene
4-Hydroxy-6-methyl-1,3,3a,7-tetraazaindene
TAI
TAI (sensitizer)
6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene
5-Methyl-7-hydroxy-s-triazolo[1,5-a]pyrimidine
4-Hydroxy-6-methyl-1,2,4-triazolo[2,3-a]pyrimidine
7-Hydroxy-5-methyl-s-triazolo[1,5-a]pyrimidine
5-Methyl-7-hydroxy-1,2,4-triazolo[1,5-a]pyrimidine
7-Hydroxy-5-methyl-1,3,4-triazaindolizine
5-Methyl-7-hydroxy-1,3,4-triazaindolizine
1,3,7-Triaza-4-hydroxy-6-methylindolizine
5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol
5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
s-Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl-
[1,2,4]Triazolo[1,5-a]pyrimidin-7-ol, 5-methyl-
Identifiers:
SMILES:
Cc1cc(O)n2ncnc2n1
InChI:
InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.14100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.054160812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.31 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.13831999999999983 | RDKit |
| molecular_mass | 150.14 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC(=NC2=NC=NN21)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZUIVNYGZFPOXFW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 227-229 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 4-Hydroxy-6-methyl-1,3,3a,7-tetraazaindene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.183800000000005 | RDKit |
