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

• ChemBase编号: 24837
• 分子式: C5H8N2O
• 平均质量: 112.12982
• 单一同位素质量: 112.06366289
• SMILES: n1oc(cc1CN)C
• Canonical SMILES: Cc1cc(no1)CN
• InChI: InChI=1S/C5H8N2O/c1-4-2-5(3-6)7-8-4/h2H,3,6H2,1H3
• InChIKey: AZVWIMLQRLKLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-1,2-oxazol-3-yl)methanamine
• IUPAC传统名: (5-methyl-1,2-oxazol-3-yl)methanamine
• 别名: (5-methyl-1,2-oxazol-3-yl)methanamine; 1-(5-methylisoxazol-3-yl)methanamine; (5-methyl-3-isoxazolyl)methylamine; (5-Methylisoxazol-3-yl)methylamine; (5-Methyl-1,2-oxazol-3-yl)methylamine; 3-(Aminomethyl)-5-methyl-1,2-oxazole; 3-(Aminomethyl)-5-methylisoxazole; (5-Methylisoxazol-3-yl)methylamine

登记号

• CAS号: 154016-48-5
• MDL号: MFCD02681995
• PubChem SID: 160988144
• PubChem CID: 2776306

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7477047
• LogD (pH = 7.4): -1.0644051
• Log P: -0.25540712
• 摩尔折射率: 30.6009 cm^3
• 极化性: 11.454587 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 75-76°C/0.4mm
• 疏水性(logP): -0.658

安全信息

• 保存注意事项: Corrosive/Light Sensitive; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%; 98%