tris(hydroxymethyl)(methyl)azanium

• ChemBase编号: 3234
• 分子式: C4H12NO3+
• 平均质量: 122.14298
• 单一同位素质量: 122.08171825
• SMILES: C[N+](CO)(CO)CO
• Canonical SMILES: OC[N+](CO)(CO)C
• InChI: InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1
• InChIKey: DRDCQJADRSJFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(hydroxymethyl)(methyl)azanium
• IUPAC传统名: tris(hydroxymethyl)(methyl)azanium
• 别名: Tris-Hydroxymethyl-Methyl-Ammonium

登记号

• PubChem SID: 160966676; 46508278
• PubChem CID: 4468930

理论计算性质

JChem

• Acid pKa: 11.839708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.712167
• LogD (pH = 7.4): -5.7118707
• Log P: -5.71217
• 摩尔折射率: 39.2071 cm^3
• 极化性: 11.524969 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.1
• LOG S: -0.73
• 溶解度: 2.97e+01 g/l

详细说明

DrugBank - DB03570

Drug information: experimental