1H-indol-5-amine

• ChemBase编号: 10443
• 分子式: C8H8N2
• 平均质量: 132.16252
• 单一同位素质量: 132.06874827
• SMILES: c1(ccc2c(c1)cc[nH]2)N
• Canonical SMILES: Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2
• InChIKey: ZCBIFHNDZBSCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indol-5-amine
• IUPAC传统名: 5-aminoindole
• 别名: 5-吲哚胺; 5-氨基吲哚; (Indol-5-yl)amine; 1H-Indol-5-amine; 5-AMINOINDOLE; NSC 61452; 5-Indolamine; 5-Aminoindole; 1H-indol-5-amine; 5-Amino-1H-indole

登记号

• CAS号: 5192-03-0
• EC号: 225-977-2
• MDL号: MFCD00005679
• Beilstein号: 112348
• PubChem SID: 24846038; 24891044; 160973750
• PubChem CID: 78867

理论计算性质

• 摩尔折射率: 41.8449 cm^3
• 极化性: 16.744516 Å^3
• 极化表面积: 41.81 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 17.389854
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.2347664
• LogD (pH = 7.4): 1.2429762
• Log P: 1.2430818

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Grey Solid
• 熔点: 122-124°C; 130-134°C; 131 - 133°C; 131-133 °C (dec.)(lit.); 133-136 °C; 134-136°C
• 疏水性(logP): 0.905

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Air & Light Sensitive; AIR SENSITIVE, IRRITANT-HARMFUL, KEEP COLD; Harmful/Irritant/Keep Cold
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26; 26-36/37
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (NT); 95%; 97%
• 级别: technical
• Empirical Formula (Hill Notation): C8H8N2

详细说明

MP Biomedicals - 05220062

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A59654

包装
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Smac mimetics that bind to the BIR2 domain of the anti-apoptotic protein XIAP1
• Cytotoxic and antimitotic agents2
• Insulin-like growth factor 1 receptor inhibitors3
• Antitumoral agents4
• Factor Xa inhibitor5
• Potential antivascular agents6
• Gli1-mediated transcription in the Hedgehog pathway7
• Inhibitors of receptor tyrosine kinase with antiangiogenic effects8
• PKCθ inhibitors9
• HIV protease inhibitors10

Sigma Aldrich - 08245

Application
Reactant for preparation of:
• Smac mimetics that bind to the BIR2 domain of the anti-apoptotic protein XIAP1
• Cytotoxic and antimitotic agents2
• Insulin-like growth factor 1 receptor inhibitors3
• Antitumoral agents4
• Factor Xa inhibitor5
• Potential antivascular agents6
• Gli1-mediated transcription in the Hedgehog pathway7
• Inhibitors of receptor tyrosine kinase with antiangiogenic effects8
• PKCθ inhibitors9
• HIV protease inhibitors10