5-Methyl-2-pyridin-3-YL-3H-imidazole-4-carboxylic acid ethyl ester
基本情報
- CAS
115835-54-6- 標準SMILES
CCOC(=O)c1nc(-c2cccnc2)[nH]c1C- InChIKey
SJIFSJWQMPXNKF-UHFFFAOYSA-N- 分子式
- C12H13N3O2
- 平均分子量
- 231.25 g/mol
- 単同位体質量
- 231.10077667
名称と識別子
- 優先名称
- 5-Methyl-2-pyridin-3-YL-3H-imidazole-4-carboxylic acid ethyl ester
- IUPAC
- ethyl 5-methyl-2-pyridin-3-yl-1H-imidazole-4-carboxylate
- 英語名
- 5-Methyl-2-pyridin-3-yl-3H-imidazole-4-carboxylic acid ethyl ester
- 分子式
- C12H13N3O2
- 分子量
- 231.25
名称と別名
115835-54-6Ethyl 4-methyl-2-(pyridin-3-yl)-1H-imidazole-5-carboxylate5-METHYL-2-(PYRIDIN-3-YL)-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER5-METHYL-2-PYRIDIN-3-YL-3H-IMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTERethyl 5-methyl-2-pyridin-3-yl-1H-imidazole-4-carboxylateEthyl 5-Methyl-2-(3-pyridyl)-1H-imidazole-4-carboxylate1H-Imidazole-5-carboxylic acid, 4-methyl-2-(3-pyridinyl)-, ethyl esterSJIFSJWQMPXNKF-UHFFFAOYSA-NDTXSID50700801Ethyl 5-methyl-2-(pyridin-3-yl)-1H-imidazole-4-carboxylateMFCD08276067SY341192
名称をさらに表示
ethyl 5-methyl-2-pyridin-3-yl-1~{H}-imidazole-4-carboxylate
5-methyl-2-(3-pyridinyl)-1H-imidazole-4-carboxylic acid, ethyl ester
データベース識別子
- CAS
115835-54-6- PubChem CID
- 53435874
- DTXSID
DTXSID50700801
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 67.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 272
物理化学的性質
- 沸点
- 445.1 · 445.1±35.0 °C(Predicted)
- 比重(密度)
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.78 · 9.78±0.10(Predicted)
関連反応
2 件
化合物ノート
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