methyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

• ChemBase编号: 141042
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: COC(=O)C(=O)c1c[nH]c2c1cccn2
• Canonical SMILES: COC(=O)C(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C10H8N2O3/c1-15-10(14)8(13)7-5-12-9-6(7)3-2-4-11-9/h2-5H,1H3,(H,11,12)
• InChIKey: LXGPNHJNIRDJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• IUPAC传统名: methyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• 别名: 氧代-(1H-吡咯并[2,3-b]吡啶-3-基)-乙酸甲酯; 7-氮杂吲哚-3-乙醛酸甲酯; Oxo-(1H-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid methyl ester; Methyl α-oxo-7-azaindole-3-acetate; Methyl (7-Azaindol-3-yl)oxoacetate; α-Oxo-1H-pyrrolo[2,3-b]pyridine-3-acetic Acid Methyl Ester; (Oxo)(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic Acid Methyl Ester; Methyl 7-Azaindole-3-glyoxylate

登记号

• CAS号: 357263-49-1
• MDL号: MFCD04116182
• PubChem SID: 162235278
• PubChem CID: 6028556

理论计算性质

• Acid pKa: 11.468598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.113292
• LogD (pH = 7.4): 1.118166
• Log P: 1.1182665
• 摩尔折射率: 51.907 cm^3
• 极化性: 20.346722 Å^3
• 极化表面积: 72.05 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

• 外观: White to Off-White
• 熔点: 165-168°C; 170-172 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H8N2O3

详细说明

Sigma Aldrich - 701521

包装
1 g in glass bottle

Toronto Research Chemicals - M288675

An azaindole derivative as CRTH2 receptor antagonist.

参考文献

• Douhal, A., et al.: Nature, 378, 260 (1995)
• Sobolewski, A., et al.: Chem. Phys., 294, 73 (1995)