tert-butyl 5-methoxy-1H-indole-1-carboxylate

• ChemBase编号: 87802
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: n1(c2c(cc(cc2)OC)cc1)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)15-8-7-10-9-11(17-4)5-6-12(10)15/h5-9H,1-4H3
• InChIKey: LPSLGTZFBDZNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-methoxy-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 5-methoxyindole-1-carboxylate
• 别名: N-(叔丁氧羰基)-5-甲氧基吲哚; N-Boc-5-甲氧基吲哚; 5-Methoxyindole-1-carboxylic acid tert-butyl ester; N-(tert-Butoxycarbonyl)-5-methoxyindole; N-Boc-5-methoxyindole; tert-Butyl 5-methoxy-1H-indole-1-carboxylate; 5-Methoxy-1H-indole, N-BOC protected 98%

登记号

• CAS号: 99275-47-5
• MDL号: MFCD08272248
• PubChem SID: 162074842; 24885580
• PubChem CID: 11831752

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9073966
• LogD (pH = 7.4): 2.9073966
• Log P: 2.9073966
• 摩尔折射率: 68.3072 cm^3
• 极化性: 28.002785 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75-79 °C; 82-85°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H319
• GHS警示性声明: P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C14H17NO3

详细说明

Sigma Aldrich - 680613

包装
1, 10 g in glass bottle
Application
Reactant for preparation of:
• Asymmetric intramolecular Friedel-Crafts alkylation reaction1
• Palladium-catalyzed carboaminoxylations with arylboronic acids and TEMPO catalyst2
• Fluorescent pyrimidopyrimidoindole nucleosides via Suzuki-Miyaura coupling reaction3
• Novel conformationally restricted β- and γ-amino acids4
• 2-(Indolyl) borates, silanes, and silanols5
• DNA minor groove alkylating agents as stable amine-based prodrugs designed for tumor-specific release6