methyl({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine

• ChemBase编号: 91178
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: n1c(c2ccc(cc2)CNC)nc(o1)C
• Canonical SMILES: CNCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(14-15-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: RRWDXYWBTQVTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine
• IUPAC传统名: methyl({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine
• 别名: N-Methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzylamine 97%; N-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amine

登记号

• CAS号: 857283-77-3
• MDL号: MFCD07772819
• PubChem SID: 162077882
• PubChem CID: 7162070

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.383776
• LogD (pH = 7.4): -0.13838923
• Log P: 1.8810043
• 摩尔折射率: 69.7739 cm^3
• 极化性: 22.680002 Å^3
• 极化表面积: 50.95 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: 51-53°C

安全信息

• 保存注意事项: Corrosive/Harmful/Air Sensitive/Store under Argon

产品相关信息

• 纯度: 97%