3,5-dimethyl-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 68671
• 分子式: C7H9NO
• 平均质量: 123.15246
• 单一同位素质量: 123.06841391
• SMILES: [nH]1c(c(cc1C)C)C=O
• Canonical SMILES: O=Cc1[nH]c(cc1C)C
• InChI: InChI=1S/C7H9NO/c1-5-3-6(2)8-7(5)4-9/h3-4,8H,1-2H3
• InChIKey: RDFZYUOHJBXMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 3,5-dimethyl-1H-pyrrole-2-carbaldehyde
• 别名: 3,5-二甲基-1-吡咯2-甲醛; 3,5-二甲基-2-吡咯甲醛; 3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde; 3,5-dimethyl-1H-pyrrole-2-carbaldehyde; 3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde; 2,4-Dimethyl-5-formylpyrrole; 2,4-Dimethylpyrrole-5-carboxaldehyde; 2-Formyl-3,5-dimethylpyrrole; 3,5-Dimethyl-2-formyl-1H-pyrrole; 3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde, tech; 3,5-Dimethylpyrrole-2-carboxaldehyde

登记号

• CAS号: 2199-58-8
• MDL号: MFCD00111522
• PubChem SID: 24883098; 162034401
• PubChem CID: 270465

理论计算性质

• Acid pKa: 15.4765005
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3986161
• LogD (pH = 7.4): 1.3986161
• Log P: 1.3986161
• 摩尔折射率: 37.4692 cm^3
• 极化性: 13.459438 Å^3
• 极化表面积: 32.86 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: 86 - 88°C; 95-99 °C(lit.); 95-99°C
• 疏水性(logP): 1.563

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
• 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-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H9NO

详细说明

Sigma Aldrich - 640514

包装
1 g in glass bottle

Toronto Research Chemicals - D446690

Intermediate used in the synthesis of a series of anaplastic lymphoma kinase (ALK) inhibitors, a new target for therapy of non-small-cell lung cancer (NSCLC).

参考文献

• Okamoto, M., et al.: Bioorg. Med. Chem. Lett., 19, 3086 (2011)