基本情報
- CAS
33458-26-3- 標準SMILES
CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1- InChIKey
QMFBVGUFEGVPNG-UHFFFAOYSA-N- 分子式
- C14H16N2O2S
- 平均分子量
- 276.36 g/mol
概要
has antidiabetic activity; structure in first source
名称と識別子
- 優先名称
- Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
- IUPAC
- ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
- 現地名
- 6-メチル-4-フェニル-2-チオキソ-1,2,3,4-テトラヒドロピリミジン-5-カルボン酸エチル
- 英語名
- ETHYL 6-METHYL-4-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE
- 分子式
- C14H16N2O2S
- 分子量
- 276.35
名称と別名
ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylateRefChem:54350333458-26-3MFCD00188414ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylateNSC643910ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate5118-36-5DTXSID30965456ethyl 4-methyl-6-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylateEthyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylateSB60204
名称をさらに表示
6-メチル-4-フェニル-2-チオキソ-1,2,3,4-テトラヒドロピリミジン-5-カルボン酸エチルEU-006731SBB016167NCI60_014903Oprea1_330764A0951/0044480AURORA KA-3499BUTTPARK 61\40-96
AC-31097ethyl 2-mercapto-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-phenyl-2-thioxo-, ethyl esterethyl 2-mercapto-6-methyl-4-phenyl-1,4-dihydro-5-pyrimidinecarboxylateethyl 6-methyl-4-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate5-Pyrimidinecarboxylic acid,1,2,3,4-tetrahydro-6-methyl-4-phenyl-2-thioxo-, ethyl esterBCP10706Maybridge1_006365
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 82.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 400
物理化学的性質
- 融点
- 180 · 180
- 沸点
- 390.5 · 390.5±52.0 °C(Predicted)
- 比重(密度)
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.33 · 11.33±0.70(Predicted)
- InChIKey
- QMFBVGUFEGVPNG-UHFFFAOYSA-N
安全と法規制
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)
安全データ
- hs_code
- 2933599590
- hazard_code
- Xi
- hazard_class
- IRRITANT
化学と産業
応用分野
使用ETHYL 6-METHYL-4-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE can be used as organic synthesis intermediate and pharmaceutical intermediate, mainly used in laboratory research and development process and chemical and pharmaceutical production process middle.
上流・下流製品情報
上流原料
サプライヤー26 社
重庆欣博曜生物科技有限公司19122915778 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
常州市华阳科技有限公司+8615250961469 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
関連反応
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化合物ノート
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