(6E)-6-[(dimethylamino)methylidene]-1,3-dimethyl-1H,2H,3H,4H,5H,6H-furo[2,3-d]pyrimidine-2,4,5-trione

• ChemBase编号: 41921
• 分子式: C11H13N3O4
• 平均质量: 251.23862
• 单一同位素质量: 251.09060591
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(=O)/C(=C\N(C)C)/O2
• Canonical SMILES: CN(/C=C\1/Oc2c(C1=O)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C11H13N3O4/c1-12(2)5-6-8(15)7-9(16)13(3)11(17)14(4)10(7)18-6/h5H,1-4H3/b6-5+
• InChIKey: HSCPDLJCMIRSHH-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (6E)-6-[(dimethylamino)methylidene]-1,3-dimethyl-1H,2H,3H,4H,5H,6H-furo[2,3-d]pyrimidine-2,4,5-trione
• IUPAC传统名: (6E)-6-[(dimethylamino)methylidene]-1,3-dimethylfuro[2,3-d]pyrimidine-2,4,5-trione
• 别名: 6-[(E)-(Dimethylamino)methylidene]-1,3-dimethyl-furo[2,3-d]pyrimidine-2,4,5(1H,3H,6H)-trione; 6-[(E)-(dimethylamino)methylidene]-1,3-dimethylfuro[2,3-d]pyrimidine-2,4,5(1H,3H,6H)-trione

登记号

• MDL号: MFCD06200980
• PubChem SID: 162046684
• PubChem CID: 2764186

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4377229
• LogD (pH = 7.4): -0.42843282
• Log P: -0.42831308
• 摩尔折射率: 73.4761 cm^3
• 极化性: 23.507088 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 248 - 250 °C; 248-250°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%