(1H-indol-3-ylmethyl)dimethylamine

• ChemBase编号: 72947
• 分子式: C11H14N2
• 平均质量: 174.24226
• 单一同位素质量: 174.11569846
• SMILES: c12c(cccc1)[nH]cc2CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
• InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-3-ylmethyl)dimethylamine
• IUPAC传统名: gramine
• 别名: 3-(二甲氨基甲基)吲哚; 芦竹碱; Gramine; 3-(Dimethylaminomethyl)indole; β-Dimethylaminomethylindole; Donaxine; 3-(Dimethylaminomethyl)indole; NSC 16892; Gramine

登记号

• CAS号: 87-52-5
• EC号: 201-749-8
• MDL号: MFCD00005629
• Beilstein号: 140521
• PubChem SID: 162037867; 24895037
• PubChem CID: 6890
• CHEMBL: 254348
• Chemspider ID: 6625
• KEGG ID: C08304
• 维基百科标题: Gramine

理论计算性质

• Acid pKa: 15.973409
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.3010347
• LogD (pH = 7.4): 0.14722463
• Log P: 2.0134046
• 摩尔折射率: 55.6872 cm^3
• 极化性: 22.700798 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132-134 °C(lit.); 132-134°C; 138-139 °C
• 闪点: 167 °C; 332.6 °F

安全信息

• 保存条件: 0°C; -20°C
• RTECS编号: NL7525000
• 德国WGK号: 3
• NFPA704:
  

  1

  2

  0

产品相关信息

• 纯度: 95+%; 99%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C11H14N2

详细说明

MP Biomedicals - 02101902

White powder
Intermediate for indole synthesis.

Selleck Chemicals - S2304

Research Area: Cancer
Biological Activity:
Gramine is a naturally occurring indole alkaloid present in several plant species. Gramine may play a defensive role in these plants, since it is toxic to many organisms. It is used mostly in synthetic organic chemistry as a starting material for tryptophan syntheses. [1]

Sigma Aldrich - G10806

包装
25 g in poly bottle
Application
Reactant for preparation of:
• Dopamine D2 receptor antagonists1
• Anti-malarial drugs2
• 5-indolyl-Mannich bases3
• Proliferation inhibitors4
• Inhibitors of human mast cell chymase5
• Preparation of DL-tryptophan6
• Potential detoxification inhibitors of the crucifer phytoalexin brassinin7
• 3-vinylindoles8
• Serotonin 5-HT6 receptor ligand templates9
• Selective protein kinase c delta (PKCδ) down regulators10

参考文献

• http://en.wikipedia.org/wiki/Gramine