7-METHYLQUINAZOLINE-2,4(1H,3H)-DIONE
- Iupac Name：7-methyl-1H-quinazoline-2,4-dione
- CAS No.: 62484-15-5
- Molecular Weight：176.17
- Modify Date.: 2022-11-06 00:20
1. Names and Identifiers
- 1.1 Name
- 7-METHYLQUINAZOLINE-2,4(1H,3H)-DIONE
- 1.2 Synonyms
2,4(1H,3H)-Quinazolinedione, 7-methyl- 7-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
- 1.3 CAS No.
- 62484-15-5
- 1.4 CID
- 14859989
- 1.5 Molecular Formula
- C9H8N2O2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)10-9(13)11-8(6)12/h2-4H,1H3,(H2,10,11,12,13)
- 1.7 InChIkey
- OLOBNXMPLWWBAX-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=CC2=C(C=C1)C(=O)NC(=O)N2
- 1.9 Isomers Smiles
- CC1=CC2=C(C=C1)C(=O)NC(=O)N2
2. Properties
- 2.1 Melting point
- 320℃
- 2.1 PSA
- 66.24000
- 2.1 logP
- 1.34940
3. Synthesis Route
62484-15-5Total: 11 Synthesis Route
5. Computational chemical data
- Molecular Weight: 176.17g/mol
- Molecular Formula: 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: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 58.2
- 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: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADAiBmAAzwILAAACIAiVSUACCAAAlAgAIiAEAZMiIIDrA1ZGEIYholSJIyecYiACOQAAAQAACAACAAACAAAQAAAAAAAAAAA==
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7. Realated Product Infomation
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67449-23-4
8-methylquinazoline-2,4(1H,3H)-dione
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604-50-2
1-methylquinazoline-2,4(1H,3H)-dione
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607-19-2
3-METHYLQUINAZOLINE-2,4(1H,3H)-DIONE
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52570-39-5
5-methylquinazoline-2,4(1H,3H)-dione
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113366-93-1
1-(2-Hydroxyethyl)-3-methylquinazoline-2,4(1H,3H)-dione
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109113-72-6
2-(chloromethyl)-4-methylquinazoline
-
19181-53-4
4-HYDROXY-6-METHYLQUINAZOLINE
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