(E)-N-(1H-indol-3-ylmethylidene)hydroxylamine

• ChemBase编号: 32189
• 分子式: C9H8N2O
• 平均质量: 160.17262
• 单一同位素质量: 160.06366289
• SMILES: c1(c[nH]c2c1cccc2)/C=N/O
• Canonical SMILES: O/N=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O/c12-11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10,12H/b11-6+
• InChIKey: BWEFEUTYNRSOKX-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-(1H-indol-3-ylmethylidene)hydroxylamine; N-(1H-indol-3-ylmethylidene)hydroxylamine
• IUPAC传统名: (E)-N-(1H-indol-3-ylmethylidene)hydroxylamine; N-(1H-indol-3-ylmethylidene)hydroxylamine
• 别名: 吲哚-3-甲醛肟; 1H-Indole-3-carbaldehyde oxime; 1H-Indole-3-carboxaldehyde oxime; 3-Indolaldehyde oxime; Indole-3-carboxaldoxime; Indole-3-carboxaldehyde Oxime; NSC 525800; 3-Indolaldehyde Oxime

登记号

• CAS号: 2592-05-4
• MDL号: MFCD00022737
• PubChem SID: 160995496
• PubChem CID: 5310834

理论计算性质

• Acid pKa: 10.847014
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7930063
• LogD (pH = 7.4): 1.7938228
• Log P: 1.7939899
• 摩尔折射率: 47.5502 cm^3
• 极化性: 18.807108 Å^3
• 极化表面积: 48.38 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

• 溶解度: Acetone; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• 外观: Red Solid
• 熔点: 193 - 195 °C; 193-195°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: >95%; 97%

详细说明

Toronto Research Chemicals - I577400

Intermediate in the preparation of Brassinin.

参考文献

• Pedras, M., et al.: Bioorg. Med. Chem., 11, 3115 (2003)