1H-indol-6-amine

• ChemBase编号: 16359
• 分子式: C8H8N2
• 平均质量: 132.16252
• 单一同位素质量: 132.06874827
• SMILES: c1c(cc2c(c1)cc[nH]2)N
• Canonical SMILES: Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H8N2/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,9H2
• InChIKey: MIMYTSWNVBMNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indol-6-amine
• IUPAC传统名: 1H-indol-6-amine
• 别名: 6-氨基吲哚; 1H-Indol-6-amine; 1H-Indol-6-amine; 6-Amino-1H-indole; 6-Aminoindole; Indol-6-ylamine; NSC 82379; 6-Aminoindole; 6-Indolamine

登记号

• CAS号: 5318-27-4
• EC号: 000-000-0
• MDL号: MFCD02093959
• Beilstein号: 112190
• PubChem SID: 160979666; 24882337
• PubChem CID: 256096

理论计算性质

• Acid pKa: 17.066113
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.2332492
• LogD (pH = 7.4): 1.2429566
• Log P: 1.2430818
• 摩尔折射率: 41.8449 cm^3
• 极化性: 16.743074 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

分子性质

理化性质

• 熔点: 65-66°C; 70-76°C; 75-79 °C
• 沸点: 161-166°C/2mm; 161-166°C/2mm

安全信息

• 保存注意事项: Air Sensitive; Irritant/Harmful/Keep Cold; IRRITANT-HARMFUL, 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: 26-36; 26-36/37
• TSCA收录: false; 否
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2

详细说明

Sigma Aldrich - 630721

包装
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Inhibitors of mammalian target of rapamycin (mTOR ) protein1
• Inhibitors of the AcrAB-TolC efflux pump2
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway3
• Potent DNA-topoisomerase II poisons and anti-MDR agents4
• Protein kinase C θ (PKCθ) inhibitors5
• Piperidine carboxamide as transient receptor potential cation channel subfamily V member 1 (TRPV1) antagonists6
• Potent and selective blockers of the Nav1.8 sodium channel as potential analgesics for the treatment of neuropathic and inflammatory pain7
• 5,6-fused heteroaromatic ureas as TRPV1 antagonists8
• Allosteric enhancers of the A3 adenosine receptor9
• Human liver glycogen phosphorylase (HLGP) inhibitors for the treatment of type 2 diabetes10