1-méthylquinazoline-2,4(1H,3H)-dione
- Nom de l'IUPAC：1-methylquinazoline-2,4-dione
- Numéro CAS: 604-50-2
- Masse moléculaire：176.18
1. nom et identifiant
- 1.1 Nom du produit
- 1-méthylquinazoline-2,4(1H,3H)-dione
- 1.2 synonymes
1-methylquinazoline-2,4(1H,3H)-dione1-Methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione1-Methyl-2,4(1H,3H)-quinazolinedione1-Methyl-5,6-[1,3]butadienopyrimidine-2,4(1H,3H)-dioneGlycosmicine1-methyl-2,4(1H,3H)-quinazolinedione(SALTDATA: FREE)1-methylquinazoline-2,4-dione1-methylquinazoline-2,4-quinone
- Voir tous
- 1.3 Numéro CAS
- 604-50-2
- 1.4 CID
- 11788
- 1.5 Formule moléculaire
- C9H8N2O2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13)
- 1.7 InchiKey
- RWFOOMQYIRITHL-UHFFFAOYSA-N
- 1.8 Canonique SMILES
- CN1C2=CC=CC=C2C(=O)NC1=O
- 1.9 Isomérique SMILES
- CN1C2=CC=CC=C2C(=O)NC1=O
2. Propriétés
- 2.1 Densité
- 1.292
- 2.2 Point de fusion
- 237.5 °C
- 2.3 Indice de réfraction
- 1.585
- 2.4 PSA
- 54.86000
- 2.5 logP
- 0.70 (Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Route synthétique
604-50-2Total: 1 Route synthétique
5. données chimiques calculées
- Masse moléculaire: 176.17202g/mol
- Formule moléculaire: C9H8N2O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 176.058577502
- Monoisotopic Mass: 176.058577502
- Complexity: 252
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 49.4
- Heavy Atom Count: 13
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADAiBmAQzwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYhohyJIyecYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
6. Fournisseurs recommandés
-
- Products:Pharmaceutical Discovery
- Tel:86-21-61900721
-
7. informations réelles sur le produit
-
62484-15-5
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