3,4,5-tris(13C)methoxybenzaldehyde

• ChemBase编号: 179175
• 分子式: C10H12O4
• 平均质量: 199.17784451
• 单一同位素质量: 199.08362338
• SMILES: c1(c(c(cc(c1)C=O)O[13CH3])O[13CH3])O[13CH3]
• Canonical SMILES: [13CH3]Oc1cc(C=O)cc(c1O[13CH3])O[13CH3]
• InChI: InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3/i1+1,2+1,3+1
• InChIKey: OPHQOIGEOHXOGX-VMIGTVKRSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-tris(^1^3C)methoxybenzaldehyde
• IUPAC传统名: 3,4,5-tris(^1^3C)methoxybenzaldehyde
• 别名: 3,4,5-Trimethoxy-benzaldehyde-13C3; NSC 16692-13C3; 3,4,5-Trimethoxybenzaldehyde-13C3

登记号

• PubChem SID: 164235085
• PubChem CID: 71752805

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2127343
• LogD (pH = 7.4): 1.2127343
• Log P: 1.2127343
• 摩尔折射率: 52.0316 cm^3
• 极化性: 19.809622 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - T795636

Used in the preparation pyrrolidine acids and piperidinecarboxylic acids as protein prenyltransferase inhibitors.