3-METHYLQUINAZOLINE-2,4(1H,3H)-DIONE
- Iupac Name：3-methyl-1H-quinazoline-2,4-dione
- CAS No.: 607-19-2
- Molecular Weight：176.175
- Modify Date.: 2022-11-29 07:34
1. Names and Identifiers
- 1.1 Name
- 3-METHYLQUINAZOLINE-2,4(1H,3H)-DIONE
- 1.2 Synonyms
2,4(1H,3H)-Quinazolinedione, 3-methyl- 3-Methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione 3-methyl-1H-quinazoline-2,4-dione 3-methyl-1H-quinazoline-2,4-quinone
- 1.3 CAS No.
- 607-19-2
- 1.4 CID
- 344385
- 1.5 Molecular Formula
- C9H8N2O2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
- 1.7 InChIkey
- LFGZKCYBINPOTA-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CN1C(=O)C2=CC=CC=C2NC1=O
- 1.9 Isomers Smiles
- CN1C(=O)C2=CC=CC=C2NC1=O
2. Properties
- 2.1 Density
- 1.292
- 2.1 Melting point
- 236-238 °C
- 2.1 Refractive index
- 1.585
- 2.1 PSA
- 54.86000
- 2.1 logP
- 0.22680
- 2.1 pKa
- 12.85±0.20(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. Synthesis Route
607-19-2Total: 24 Synthesis Route
5. Computational chemical data
- Molecular Weight: 176.175g/mol
- Molecular Formula: C9H8N2O2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.6
- 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: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADAiBmAQzwIPAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYholyJIyecYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
6. Recommended Suppliers
-
- Products:3-Fluoro-isonicotinic acid,Osmium tetroxide,Mafenide Hcl,3-Bromopentane,2-Phenylacetoacetonitrile,OSMIUM
- Tel:86-755-33239182
7. Realated Product Infomation
-
62484-15-5
7-METHYLQUINAZOLINE-2,4(1H,3H)-DIONE
-
67449-23-4
8-methylquinazoline-2,4(1H,3H)-dione
-
604-50-2
1-methylquinazoline-2,4(1H,3H)-dione
-
52570-39-5
5-methylquinazoline-2,4(1H,3H)-dione
-
113366-93-1
1-(2-Hydroxyethyl)-3-methylquinazoline-2,4(1H,3H)-dione
-
109113-72-6
2-(chloromethyl)-4-methylquinazoline
-
19181-53-4
4-HYDROXY-6-METHYLQUINAZOLINE
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