6-methyl-1H-indole

• ChemBase编号: 11718
• 分子式: C9H9N
• 平均质量: 131.17446
• 单一同位素质量: 131.07349929
• SMILES: c1c[nH]c2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3
• InChIKey: ONYNOPPOVKYGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1H-indole
• IUPAC传统名: 6-methyl-1H-indole
• 别名: 6-甲基吲哚; 6-Methyl-1H-indole; 6-Methylindole; 6-Methylindole

登记号

• CAS号: 3420/2/8; 3420-02-8
• MDL号: MFCD00005682
• Beilstein号: 109708
• PubChem SID: 160975025; 24854801
• PubChem CID: 137928

理论计算性质

• Acid pKa: 16.636147
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.5854292
• LogD (pH = 7.4): 2.5854292
• Log P: 2.5854292
• 摩尔折射率: 42.1857 cm^3
• 极化性: 17.424995 Å^3
• 极化表面积: 15.79 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: 203 - 205°C; 29-32°C; 29-32°C
• 沸点: 112 °C/5 mmHg(lit.); 112°C/5mm; 112°C/5mm
• 闪点: >110°C; >110°C(230°F); 110 °C; 230 °F
• 密度: 1.059; 1.059 g/mL at 25 °C(lit.)
• 折射率: 1.607; 1.6071; n20/D 1.607(lit.)
• 疏水性(logP): 2.631

安全信息

• 保存注意事项: IRRITANT, LIGHT SENSITIVE; Irritant/Stench/Light Sensitive/Store under Argon/Keep Cold; Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: 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: ≥98.0% (GC); 95%; 97%; 98%; tech
• 级别: purum
• Empirical Formula (Hill Notation): C9H9N

详细说明

Sigma Aldrich - 246328

包装
1 g in glass bottle
250 mg in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of indole linked triazole derivatives as antifungal agents2
• Reactant for preparation of N-β-D-xylosyl-indole derivatives as SGLT2 inhibitors for management of hyperglycemia in diabetes3
• Reactant for preparation of aminoguanidine derivatives of arylsulfonylacylindoles as antifungal agents4
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors5
• Reactant for preparation of arylsulfonylacetylindoles as anti-HIV-1 agents6

Sigma Aldrich - 67604

Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of indole linked triazole derivatives as antifungal agents2
• Reactant for preparation of N-β-D-xylosyl-indole derivatives as SGLT2 inhibitors for management of hyperglycemia in diabetes3
• Reactant for preparation of aminoguanidine derivatives of arylsulfonylacylindoles as antifungal agents4
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors5
• Reactant for preparation of arylsulfonylacetylindoles as anti-HIV-1 agents6