(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

• ChemBase编号: 6288
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: c1(cc2c(cc1)N(C)CCN2C)CN
• Canonical SMILES: NCc1ccc2c(c1)N(C)CCN2C
• InChI: InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3
• InChIKey: TWGYATHIWDUKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
• IUPAC传统名: (1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanamine
• 别名: 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine; (1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methylamine; (1,4-Dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methylamine; 6-(Aminomethyl)-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline 90%

登记号

• CAS号: 850375-15-4
• MDL号: MFCD06797483
• PubChem SID: 160969691
• PubChem CID: 7127816

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8641896
• LogD (pH = 7.4): -1.10146
• Log P: 1.143577
• 摩尔折射率: 61.4196 cm^3
• 极化性: 22.62066 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -1.15
• 溶解度: 1.37e+01 g/l

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 90%

详细说明

DrugBank - DB08685

Drug information: experimental