1-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(methylamino)butan-1-one hydrochloride

• ChemBase编号: 274977
• 分子式: C14H21ClN2O2
• 平均质量: 284.78174
• 单一同位素质量: 284.1291556
• SMILES: N1(C(=O)CCCNC)Cc2c(CC1)ccc(c2)O.Cl
• Canonical SMILES: CNCCCC(=O)N1CCc2c(C1)cc(cc2)O.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c1-15-7-2-3-14(18)16-8-6-11-4-5-13(17)9-12(11)10-16;/h4-5,9,15,17H,2-3,6-8,10H2,1H3;1H
• InChIKey: FZOFWYCAAATABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(methylamino)butan-1-one hydrochloride
• IUPAC传统名: 1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one hydrochloride
• 别名: 1-(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(methylamino)butan-1-one hydrochloride

登记号

• MDL号: MFCD19686228
• PubChem SID: 164330887
• PubChem CID: 54593447

理论计算性质

• Acid pKa: 9.340796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3136044
• LogD (pH = 7.4): -1.7248398
• Log P: -0.099268146
• 摩尔折射率: 71.7511 cm^3
• 极化性: 27.662725 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.441

产品相关信息

• 纯度: 95%