1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-amine

• ChemBase编号: 143853
• 分子式: C12H18N2
• 平均质量: 190.28472
• 单一同位素质量: 190.14699859
• SMILES: CC(CN1CCc2ccccc2C1)N
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)N
• InChI: InChI=1S/C12H18N2/c1-10(13)8-14-7-6-11-4-2-3-5-12(11)9-14/h2-5,10H,6-9,13H2,1H3
• InChIKey: KUENUWACNZYNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-amine
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-amine
• 别名: 1-(3,4-Dihydroisoquinolin-2(1H)-yl)propan-2-amine; 1-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-amine

登记号

• CAS号: 54151-52-9
• MDL号: MFCD08059715
• PubChem SID: 162238070
• PubChem CID: 16783144

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6115994
• LogD (pH = 7.4): -0.6901536
• Log P: 1.5741223
• 摩尔折射率: 60.2789 cm^3
• 极化性: 23.670322 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50
• 安全公开号: 61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273

产品相关信息

• Empirical Formula (Hill Notation): C12H18N2

详细说明

Sigma Aldrich - CBR00576

Other Notes
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