基本情報
- CAS
69969-62-6- 標準SMILES
COC(=O)c1cc(C)ccc1C1=NC(C)(C(C)C)C(=O)N1- InChIKey
TYIHVCIQMMTVHE-UHFFFAOYSA-N- 分子式
- C16H20N2O3
- 平均分子量
- 288.34 g/mol
- 単同位体質量
- 288.1473925
概要
Methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is an imidazolone and a methyl ester. It is functionally related to a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.
名称と識別子
- 優先名称
- meta-Imazamethabenz methyl
- IUPAC
- methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate
- 英語名
- methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzo ate
- 分子式
- C16H20N2O3
- 分子量
- 288.34
名称と別名
meta-Imazamethabenz methylm-Imazamethabenz methylRefChem:53390meta Imazamethabenz methylImazamethabenz methyl (meta)69969-62-6Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate546J470WFKmethyl 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1h-imidazol-2-yl]benzoateSCHEMBL429734UNII-546J470WFKSCHEMBL27276991
名称をさらに表示
methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzo ateBenzoic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-, methyl ester
DTXSID80274060CHEBI:138122methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoateAG-G-73039NS00125553Q27107346methyl 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-methyl-benzoatemethyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate
データベース識別子
- CAS
69969-62-6
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 67.8 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
- 21
- 形式電荷
- 0
- 複雑度
- 472
物理化学的性質
- 融点
- 113 °C · 113 °C
- 比重(密度)
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.04 · 11.04±0.40(Predicted)
- EPAの化学物質情報
- 6 · Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate (69969-62-6)
化学と産業
サプライヤー1 社
HONEST JOY HOLDINGS LIMITED[email protected]
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