1. Primary Information
| English name: | Temozolomide Acid |
| CAS No.: | 113942-30-6 |
| Molecular formula: | C6H5N5O3 |
| Molecular weight: | 195.14 g/mol |
| SMILES: | CN1C(=O)N2C=NC(=C2N=N1)C(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 97% | 88 | 2-8℃ | in stock | - |
| Kehua Intelligence | 250mg | 97% | 160 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 97% | 544 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | 97% | 1920 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
4.2 InChI
InChI=1S/C6H5N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2H,1H3,(H,12,13)
4.3 InChIKey
VVTMIOYTNALQAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)N2C=NC(=C2N=N1)C(=O)O
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
