4-[(dimethylamino)methyl]thiophene-2-carbaldehyde

• ChemBase编号: 30746
• 分子式: C8H11NOS
• 平均质量: 169.24404
• 单一同位素质量: 169.05613498
• SMILES: c1(cc(sc1)C=O)CN(C)C
• Canonical SMILES: O=Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C8H11NOS/c1-9(2)4-7-3-8(5-10)11-6-7/h3,5-6H,4H2,1-2H3
• InChIKey: YTFYNRSMSLXOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]thiophene-2-carbaldehyde
• IUPAC传统名: 4-[(dimethylamino)methyl]thiophene-2-carbaldehyde
• 别名: 4-[(dimethylamino)methyl]thiophene-2-carbaldehyde; 4-Dimethylaminomethyl-thiophene-2-carbaldehyde

登记号

• CAS号: 893745-77-2
• MDL号: MFCD06803373
• PubChem SID: 160994053
• PubChem CID: 20098990

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.16738127
• LogD (pH = 7.4): 1.3254026
• Log P: 1.5400263
• 摩尔折射率: 48.0746 cm^3
• 极化性: 17.939228 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false