N-(3-formylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 16243
• 分子式: C11H14N2O2
• 平均质量: 206.24106
• 单一同位素质量: 206.1055277
• SMILES: N(c1c(C=O)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: O=Cc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2,3)10(15)13-9-8(7-14)5-4-6-12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: ANABHCSYKASRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-formylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-formylpyridin-2-yl)-2,2-dimethylpropanamide
• 别名: 2-(特戊酰氨基)吡啶-3-醛; N-(3-甲酰基-2-吡啶基)-2,2-甲基丙酰胺; N-(3-formyl-2-pyridinyl)-2,2-dimethylpropanamide; N-(3-Formyl-2-pyridinyl)pivalamide; 2-(2,2,2-Trimethylacetamido)pyridine-3-carboxaldehyde; N-(3-Formyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-Formylpyridin-2-yl)-2,2-dimethylpropanamide; N-(3-Formylpyridin-2-yl)-2,2-dimethylpropanamide; N-(3-Formylpyridin-2-yl)-2,2-dimethylpropionamide; N-(3-Formyl-2-pyridinyl)-2,2-dimethylpropanamide

登记号

• CAS号: 86847-64-5
• MDL号: MFCD01830170
• PubChem SID: 160979550; 24882917
• PubChem CID: 736837

理论计算性质

• Acid pKa: 11.552097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7484088
• LogD (pH = 7.4): 2.7497337
• Log P: 2.74978
• 摩尔折射率: 59.364 cm^3
• 极化性: 21.74278 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/37/38-43
• 安全公开号: 26-36/37; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 90%; 97%; 98%
• Empirical Formula (Hill Notation): C11H14N2O2

详细说明

Sigma Aldrich - 638226

包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of disubstituted azaindolines1