1-methyl-1H-indole-3-carboxylic acid

• ChemBase编号: 59679
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: c1(cn(c2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
• InChIKey: HVRCLXXJIQTXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-indole-3-carboxylic acid
• IUPAC传统名: 1-methylindole-3-carboxylic acid
• 别名: 1-甲基吲哚-3-甲酸; 1-Methylindole-3-carboxylic acid; 1-Methylindole-3-carboxylic acid; 1-Methyl-1H-indole-3-carboxylic acid

登记号

• CAS号: 32387-21-6
• MDL号: MFCD01321244
• PubChem SID: 24870267; 162064442
• PubChem CID: 854040

理论计算性质

• Acid pKa: 3.5168962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.02215794
• LogD (pH = 7.4): -1.4170035
• Log P: 1.9532667
• 摩尔折射率: 49.2974 cm^3
• 极化性: 19.626404 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197-200 °C (dec.)(lit.)

安全信息

• 保存注意事项: IRRITANT
• 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
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

Sigma Aldrich - 465313

包装
1, 5 g in glass bottle
Application

• Reactant for preparation of bisindolyl pyrimidinones analogs of PKC inhibitor LY3335311
• Reactant for preparation of (heteroaryl)(carboxamido)arylpyrrole derivatives as Cdc7 kinase inhibitors, antitumor and antiproliferative agents2
• Reactant for preparation of (pyrrolidinylmethoxy)cyclohexanecarboxylic acids as antigen-4 (VLA-4) antagonists3
• Reactant for preparation of EphB3 receptor tyrosine kinase inhibitors4
• Reactant for preparation of pyrazolodiazepine derivatives as human P2X7 receptor antagonists5
• Reactant for preparation of potent nonpeptidic urotensin II receptor agonists6
• Reactant for preparation of pyrrolizidine esters, amides, and ureas as 5-HT4 receptor ligands7