1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase编号: 36147
• 分子式: C8H6N2O
• 平均质量: 146.14604
• 单一同位素质量: 146.04801282
• SMILES: [nH]1c2c(c(c1)C=O)cccn2
• Canonical SMILES: O=Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C8H6N2O/c11-5-6-4-10-8-7(6)2-1-3-9-8/h1-5H,(H,9,10)
• InChIKey: KAIWRKYDYWYFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC传统名: 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• 别名: 1H-吡咯并[2,3-b]吡啶-3-甲醛; 7-氮杂吲哚-3-甲醛; 1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde; 3-Formyl-1H-pyrrolo[2,3-b]pyridine; 7-Azaindole-3-carboxaldehyde; 1H-Pyrrolo[2,3-b]pyridine-3-carbaldehyde; 1H-Pyrrolo[2,3-b]pyridine-3-carbaldehyde; 7-Azaindole-3-carboxaldehyde

登记号

• CAS号: 4649-09-6
• MDL号: MFCD03407363
• PubChem SID: 160999454
• PubChem CID: 5372812

理论计算性质

• Acid pKa: 12.890143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9261067
• LogD (pH = 7.4): 0.934194
• Log P: 0.93429977
• 摩尔折射率: 41.5242 cm^3
• 极化性: 15.87386 Å^3
• 极化表面积: 45.75 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

• 熔点: 211 - 213°C; 214 - 216 °C; 216-220 °C; 216-220°C
• 疏水性(logP): 1.027

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-43
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6N2O
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 694681

Application
可用于 7-氮杂吲哚化学反应的原料9,10,11
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Inhibitors of BACE-1 activity2
• Prostate cancer invasion and migration inhibitors3
• CDK2 kinase inhibitors4
• Cell division cycle 7 kinase inhibitors5
• Inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity6
• Antidiabetic agents7
• Inhibitors of brassinin glucosyltransferase8
包装
1 g in glass bottle