5-(benzyloxy)-1H-indole-3-carbaldehyde

• ChemBase编号: 15083
• 分子式: C16H13NO2
• 平均质量: 251.27992
• 单一同位素质量: 251.09462866
• SMILES: c1(OCc2ccccc2)cc2c(cc1)[nH]cc2C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2
• InChIKey: DJGNUBADRQIDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-1H-indole-3-carbaldehyde
• IUPAC传统名: 5-(benzyloxy)-1H-indole-3-carbaldehyde
• 别名: 5-苄氧基吲哚-3-甲醛; 5-Benzyloxyindole-3-carbaldehyde; 5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde; 5-Benzyloxy-3-indolecarboxaldehyde; 5-Benzyloxyindole-3-carboxaldehyde; 5-Benzyloxy-3-formylindole; NSC 71049; 5-Benzyloxyindole-3-carboxaldehyde; 5-(benzyloxy)-1H-indole-3-carbaldehyde; 5-Benzyloxy-3-formyl-1H-indole; 5-(Benzyloxy)-1H-indole-3-carboxaldehyde

登记号

• CAS号: 6953-22-6
• EC号: 230-134-7
• MDL号: MFCD00014562
• Beilstein号: 208873
• PubChem SID: 24891532; 160978390
• PubChem CID: 81398

理论计算性质

• Acid pKa: 13.778289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.351312
• LogD (pH = 7.4): 3.351312
• Log P: 3.351312
• 摩尔折射率: 74.8043 cm^3
• 极化性: 29.581509 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol
• 外观: Yellow Powder; yellow to brown powder
• 熔点: 236-238°C; 237-238°C; 239-242°C; 239-242°C

安全信息

• 保存注意事项: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36-43
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317-H319
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02154845

Yellow to brown powder.

Sigma Aldrich - B0751

Application
Reactant for preparation of:
• Rhodanine merocyanine dyes1
• Potential topoisomerase II inhibitors2
• Azithromycin derivatives3
• Inhibitors of PI3 kinase-α and the mammalian target of rapamycin4
• Cytotoxic agents5
• Vascular endothelial growth factor (VEGF) inhibitor6
• Derivatives of vancomycin and eremomycin7
• Benzimidazoles as potential antibacterial agents8
• Light-dependent tumor necrosis factor-α antagonists9
• Serotonin 5-HT4 Receptor agonists10

Toronto Research Chemicals - B285948

An antibacterial agent.

参考文献

• Amyes, S., et al.: J. Med. Microbiol., 46, 436 (1997)
• Wright, G., et al.: Chem. Biol., 7, 127, (1997)
• Rybak, M., et al.: Drugs, 61, 1 (1997)
• He, Y; Bioorg. Med. Chem. Lett., 13, 3253 (1997)