methyl 1H-indole-4-carboxylate

• ChemBase编号: 13784
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: C(=O)(OC)c1c2c(ccc1)[nH]cc2
• Canonical SMILES: COC(=O)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
• InChIKey: WEAXQUBYRSEBJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1H-indole-4-carboxylate
• IUPAC传统名: methyl 1H-indole-4-carboxylate
• 别名: 吲哚-4-甲酸甲酯; 吲哚-4-羧酸甲酯; 4-Methoxycarbonylindole; Methyl indole-4-carboxylate; 4-(Methoxycarbonyl)-1H-indole; Methyl 1H-indole-4-carboxylate; Methyl indole-4-carboxylate; Indole-4-carboxylic acid methyl ester

登记号

• CAS号: 39830-66-5
• EC号: 000-000-0
• MDL号: MFCD00191222
• Beilstein号: 141826
• PubChem SID: 160977091; 24856551
• PubChem CID: 2733668

理论计算性质

• Acid pKa: 14.433639
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.0754848
• LogD (pH = 7.4): 2.0754848
• Log P: 2.0754848
• 摩尔折射率: 49.1698 cm^3
• 极化性: 19.965324 Å^3
• 极化表面积: 42.09 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: 68-71 °C(lit.); 68-71°C; 68-71°C; 69-71°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• 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); 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

Sigma Aldrich - 273880

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 cytotoxic agents against multidrug-resistant cancer cells2
• Reactant for preparation of inhibitor for β-tryptase3
• Reactant for preparation of histamine H3 antagonists4
• Reactant for preparation of JNK3 MAP kinase inhibitors5
• Reactant for preparation of nucleosides6

Sigma Aldrich - 57236

Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of cytotoxic agents against multidrug-resistant cancer cells2
• Reactant for preparation of inhibitor for β-tryptase3
• Reactant for preparation of histamine H3 antagonists4
• Reactant for preparation of JNK3 MAP kinase inhibitors5
• Reactant for preparation of nucleosides6