2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carboximidamide hydrochloride

• ChemBase编号: 265749
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: C(=N)(c1cc(ncc1)Oc1cc2c(cc1)CCC2)N.Cl
• Canonical SMILES: NC(=N)c1ccnc(c1)Oc1ccc2c(c1)CCC2.Cl
• InChI: InChI=1S/C15H15N3O.ClH/c16-15(17)12-6-7-18-14(9-12)19-13-5-4-10-2-1-3-11(10)8-13;/h4-9H,1-3H2,(H3,16,17);1H
• InChIKey: HRNJKFZMXDLYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carboximidamide hydrochloride
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carboximidamide hydrochloride
• 别名: 2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carboximidamide hydrochloride

登记号

• MDL号: MFCD14705840
• PubChem SID: 164321659
• PubChem CID: 47002504

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36482438
• LogD (pH = 7.4): 0.48736244
• Log P: 2.7784722
• 摩尔折射率: 85.0091 cm^3
• 极化性: 28.091124 Å^3
• 极化表面积: 71.99 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: 243 - 245°C
• 疏水性(logP): 2.784

产品相关信息

• 纯度: 95%