化学百科   /  Pharmaceutical Intermediates
1-メチルキナゾリン-2,4(1H、3H)-ジオン structure

1-メチルキナゾリン-2,4(1H、3H)-ジオン

  • CAS:604-50-2
  • MW:176.17202
  • MF:C9H8N2O2
 
1. 名前と識別子
1.1 商品名
1-メチルキナゾリン-2,4(1H、3H)-ジオン
1.2 同義語
1-methylquinazoline-2,4(1H,3H)-dione;1-Methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione;1-Methyl-2,4(1H,3H)-quinazolinedione;1-Methyl-5,6-[1,3]butadienopyrimidine-2,4(1H,3H)-dione;Glycosmicine;1-methyl-2,4(1H,3H)-quinazolinedione(SALTDATA: FREE);1-methylquinazoline-2,4-dione;1-methylquinazoline-2,4-quinone
1.3 CAS No.
604-50-2
1.4 CID
11788
1.5 分子式
C9H8N2O2
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 標準的な SMILES
CN1C2=CC=CC=C2C(=O)NC1=O
1.9 異性体 SMILES
CN1C2=CC=CC=C2C(=O)NC1=O
2. MSDS情報

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

3. 合成路線
604-50-2Total: 1 合成路線
 
86-96-4
86-96-4 97 しいれ業者
 
607-19-2
607-19-2 2 しいれ業者
 
604-50-2
604-50-2 3 しいれ業者
4. 前駆体と製品
上位製品:
5. 計算化学データ
  • Molecular Weight:176.17202g/mol
  • Molecular Formula:C9H8N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA: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. Toltal 2 しいれ業者 詳細を表示
Tel: Update Time:2014/09/14
Tel: Update Time:2019/02/24
7. 実際の製品情報
 
 
 
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