(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

• ChemBase编号: 308843
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: c1c2c(cc(c1OC)CN)OCCO2
• Canonical SMILES: COc1cc2OCCOc2cc1CN
• InChI: InChI=1S/C10H13NO3/c1-12-8-5-10-9(4-7(8)6-11)13-2-3-14-10/h4-5H,2-3,6,11H2,1H3
• InChIKey: FOFFDUMUFGGYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• IUPAC传统名: (7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• 别名: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

登记号

• CAS号: 1208731-52-5
• MDL号: MFCD12912136

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.415749
• LogD (pH = 7.4): -1.0224422
• Log P: 0.45447552
• 摩尔折射率: 51.952 cm^3
• 极化性: 20.525396 Å^3
• 极化表面积: 53.71 Å^2