[3-(aminomethyl)oxetan-3-yl]methanol

• ChemBase编号: 63940
• 分子式: C5H11NO2
• 平均质量: 117.14634
• 单一同位素质量: 117.0789786
• SMILES: C1OCC1(CN)CO
• Canonical SMILES: NCC1(CO)COC1
• InChI: InChI=1S/C5H11NO2/c6-1-5(2-7)3-8-4-5/h7H,1-4,6H2
• InChIKey: GGYZOSLAJSUXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(aminomethyl)oxetan-3-yl]methanol
• IUPAC传统名: [3-(aminomethyl)oxetan-3-yl]methanol
• 别名: [3-(aminomethyl)oxetan-3-yl]methanol; 3-Aminomethyl-3-hydroxymethyloxetane; (3-(Aminomethyl)oxetan-3-yl)methanol; [3-(Aminomethyl)oxetan-3-yl]methanol, [3-(Hydroxymethyl)oxetan-3-yl]methylamine; 3-(Aminomethyl)-3-(hydroxymethyl)oxetane 90+%

登记号

• CAS号: 45513-32-4
• MDL号: MFCD09800579
• PubChem SID: 162029679
• PubChem CID: 18706850

理论计算性质

• Acid pKa: 14.930825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.6614113
• LogD (pH = 7.4): -3.6481075
• Log P: -1.6837647
• 摩尔折射率: 29.8751 cm^3
• 极化性: 12.073888 Å^3
• 极化表面积: 55.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.363

安全信息

• 保存注意事项: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%