2-[3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile

• ChemBase编号: 40777
• 分子式: C9H11N3O
• 平均质量: 177.20314
• 单一同位素质量: 177.09021199
• SMILES: C(=C(/C=C/N(C)C)OC)(C#N)C#N
• Canonical SMILES: COC(=C(C#N)C#N)/C=C/N(C)C
• InChI: InChI=1S/C9H11N3O/c1-12(2)5-4-9(13-3)8(6-10)7-11/h4-5H,1-3H3/b5-4+
• InChIKey: YEUYKZLMAGACBX-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile; 2-[(2E)-3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile
• IUPAC传统名: 2-[3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile; 2-[(2E)-3-(dimethylamino)-1-methoxyprop-2-en-1-ylidene]propanedinitrile
• 别名: 2-[3-(dimethylamino)-1-methoxy-2-propenylidene]malononitrile; (E)-4,4-Dicyano-3-methoxy-N,N-dimethylbuta-1,3-dien-1-amine; [(2E)-3-(Dimethylamino)-1-methoxyprop-2-en-1-ylidene]malononitrile 98%; 2-(3-(Dimethylamino)-1-methoxyallylidene)malononitrile; 2-[3-(Dimethylamino)-1-methoxy-2-propen-1-ylidene]-propanedinitrile; 1,1-Dicyano-2-methoxy-4-dimethylamino-1,3-butadiene; 2-[3-(Dimethylamino)-1-methoxy-2-propenylidene]-malononitrile

登记号

• CAS号: 95689-38-6
• MDL号: MFCD00975440
• PubChem SID: 162045540
• PubChem CID: 5710132

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0123246
• LogD (pH = 7.4): -0.3201393
• Log P: 0.12665255
• 摩尔折射率: 51.9909 cm^3
• 极化性: 18.350075 Å^3
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Orange Solid
• 熔点: 130 °C; 130°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%

详细说明

Toronto Research Chemicals - D438000

Intermediate in the synthesis of antitumor agent Gimeracil (G378000).