[1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 40914
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: n1(nnc(c1CO)CO)c1nc(cc(n1)C)C
• Canonical SMILES: OCc1c(CO)nnn1c1nc(C)cc(n1)C
• InChI: InChI=1S/C10H13N5O2/c1-6-3-7(2)12-10(11-6)15-9(5-17)8(4-16)13-14-15/h3,16-17H,4-5H2,1-2H3
• InChIKey: NKGVBMPTQCQDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol; [1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol
• IUPAC传统名: [1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol; [3-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-(4,6-Dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol; 4,5-Bis(hydroxymethyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole; [1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

登记号

• MDL号: MFCD06200948
• PubChem SID: 162045677
• PubChem CID: 2763713

理论计算性质

• Acid pKa: 13.501572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8370231
• LogD (pH = 7.4): -0.8370224
• Log P: -0.83702207
• 摩尔折射率: 61.5571 cm^3
• 极化性: 22.612188 Å^3
• 极化表面积: 96.95 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

• 熔点: 172 - 174 °C; 172-174°C

安全信息

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

产品相关信息

• 纯度: >95%