(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanamine

• ChemBase编号: 87375
• 分子式: C11H12N2O
• 平均质量: 188.22578
• 单一同位素质量: 188.09496301
• SMILES: o1c(nc(c1CN)C)c1ccccc1
• Canonical SMILES: NCc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c1-8-10(7-12)14-11(13-8)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
• InChIKey: VCAYHDQQJIEHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-2-phenyl-1,3-oxazol-5-yl)methanamine
• IUPAC传统名: (4-methyl-2-phenyl-1,3-oxazol-5-yl)methanamine
• 别名: (4-methyl-2-phenyl-1,3-oxazol-5-ylmethyl)amine; (4-Methyl-2-phenyl-1,3-oxazol-5-yl)methylamine; 5-(Aminomethyl)-4-methyl-2-phenyl-1,3-oxazole 97%

登记号

• CAS号: 165735-97-7
• MDL号: MFCD11109320
• PubChem SID: 162074478
• PubChem CID: 33589455

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1741436
• LogD (pH = 7.4): 0.5172046
• Log P: 1.1170472
• 摩尔折射率: 64.8114 cm^3
• 极化性: 21.72413 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 2

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%