methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 18829
• 分子式: C11H12N2O
• 平均质量: 188.22578
• 单一同位素质量: 188.09496301
• SMILES: c1(cc(no1)CNC)c1ccccc1
• Canonical SMILES: CNCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-12-8-10-7-11(14-13-10)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
• InChIKey: UOTLCNYQFPJOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]amine; Methyl-(5-phenyl-isoxazol-3-ylmethyl)-amine; N-(Methyl-N-[(5-phenylisoxazol-3-yl)methyl]amine 97%; N-methyl-1-(5-phenyl-3-isoxazolyl)methanamine; N-methyl-1-(5-phenylisoxazol-3-yl)methanamine

登记号

• CAS号: 852431-02-8
• MDL号: MFCD07800996
• PubChem SID: 160982136
• PubChem CID: 5200314

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0211233
• LogD (pH = 7.4): 0.71021277
• Log P: 1.5448384
• 摩尔折射率: 55.2395 cm^3
• 极化性: 22.507723 Å^3
• 极化表面积: 38.06 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

产品相关信息

• 纯度: 97%; 98%