2-(1H-indol-3-yl)acetamide

• ChemBase编号: 6255
• 分子式: C10H10N2O
• 平均质量: 174.1992
• 单一同位素质量: 174.07931295
• SMILES: O=C(N)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
• InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)acetamide
• IUPAC传统名: indole-3-acetamide
• 别名: 3-吲哚乙酰胺; 2-(1H-INDOL-3-YL)ACETAMIDE; (1H-Indol-3-yl)acetamide; 3-Indolylacetamide; NSC 1969; Indole-3-acetamide; Indole-3-acetamide

登记号

• CAS号: 879-37-8
• EC号: 212-904-4
• MDL号: MFCD00005641
• PubChem SID: 24857238; 160969680; 99445123
• PubChem CID: 397

理论计算性质

JChem

• Acid pKa: 15.943467
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 0.9028135
• LogD (pH = 7.4): 0.9028135
• Log P: 0.9028135
• 摩尔折射率: 50.2743 cm^3
• 极化性: 20.440065 Å^3
• 极化表面积: 58.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.17
• LOG S: -2.02
• 溶解度: 1.67e+00 g/l

分子性质

理化性质

• 熔点: 148-150 °C(lit.); 148-150°C

安全信息

• 保存条件: 0°C
• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 98%
• Empirical Formula (Hill Notation): C10H10N2O

详细说明

MP Biomedicals - 02155022

Crystalline

DrugBank - DB08652

Drug information: experimental

Sigma Aldrich - 286281

包装
1, 5 g in glass bottle
Application
Reactant for the synthesis of:
• PET agent for imaging of protein kinase C1
• A potential agent against Prion Disease2
• Protein kinase C (PKC) inhibitor bisindolylmaleimide IV3
• Glycogen synthase kinase-3β (GSK-3β) inhibitors4
• Inhibitors of CaMKIId5
• A VEGF inhibitor6
• JAK3 inhibitors7
• Inhibitors of NAD+-Dependent Histone Deacetylases8
• Inhibitors of human adipocyte fatty acid-binding protein9
• Cyclin-dependent kinase inhibitors10
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 286281.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.