(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine dihydrochloride

• ChemBase编号: 143812
• 分子式: C11H18Cl2N2
• 平均质量: 249.18002
• 单一同位素质量: 248.08470395
• SMILES: CN1Cc2ccccc2CC1CN.Cl.Cl
• Canonical SMILES: NCC1Cc2ccccc2CN1C.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-13-8-10-5-3-2-4-9(10)6-11(13)7-12;;/h2-5,11H,6-8,12H2,1H3;2*1H
• InChIKey: UMRGGLKYYQZRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine dihydrochloride
• IUPAC传统名: (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanamine dihydrochloride
• 别名: 1-(2-Methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD13186024
• PubChem SID: 162238029
• PubChem CID: 47000601

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0388074
• LogD (pH = 7.4): -0.8204852
• Log P: 1.2173144
• 摩尔折射率: 55.5303 cm^3
• 极化性: 21.823112 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H18Cl2N2

详细说明

Sigma Aldrich - CBR00616

Other Notes
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