[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine hydrochloride

• ChemBase编号: 256527
• 分子式: C14H20ClNO2
• 平均质量: 269.7671
• 单一同位素质量: 269.11825657
• SMILES: c12cc(C3(CN)CCCC3)ccc1OCCO2.Cl
• Canonical SMILES: NCC1(CCCC1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12;/h3-4,9H,1-2,5-8,10,15H2;1H
• InChIKey: ZHOTWWRTDVXUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine hydrochloride
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine hydrochloride
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamine hydrochloride

登记号

• MDL号: MFCD00573376
• PubChem SID: 164312437
• PubChem CID: 6602724

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91725117
• LogD (pH = 7.4): 0.033389512
• Log P: 2.0691931
• 摩尔折射率: 66.5133 cm^3
• 极化性: 26.401419 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 2

分子性质

理化性质

• 疏水性(logP): 2.909

产品相关信息

• 纯度: 95%