[2-(4-hydroxyphenyl)ethyl][(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]azanium chloride

• ChemBase编号: 105652
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: [Cl-].Oc1ccc(CC[NH2+]CC2CCc3ccccc3C2=O)cc1
• Canonical SMILES: Oc1ccc(cc1)CC[NH2+]CC1CCc2c(C1=O)cccc2.[Cl-]
• InChI: InChI=1S/C19H21NO2.ClH/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22;/h1-6,9-10,16,20-21H,7-8,11-13H2;1H
• InChIKey: VCZXZECZIRGUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-hydroxyphenyl)ethyl][(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]azanium chloride
• IUPAC传统名: [2-(4-hydroxyphenyl)ethyl][(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]azanium chloride
• 别名: HEAT

登记号

• CAS号: 30007-39-7
• PubChem SID: 162092598
• PubChem CID: 34771

理论计算性质

• Acid pKa: 10.411506
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.37377396
• LogD (pH = 7.4): 1.2430047
• Log P: 3.1706235
• 摩尔折射率: 99.8714 cm^3
• 极化性: 34.13134 Å^3
• 极化表面积: 53.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 02193658

(2-{[β-(4-Hydroxyphenyl)-
ethyl]aminomethyl}-1-tetralone)
Hydrochloride
A selective α₁-adrenoceptor agonist.