5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 80647
• 分子式: C11H10N2O
• 平均质量: 186.2099
• 单一同位素质量: 186.07931295
• SMILES: n1(c2ccccc2)ncc(c1C)C=O
• Canonical SMILES: O=Cc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-9-10(8-14)7-12-13(9)11-5-3-2-4-6-11/h2-8H,1H3
• InChIKey: IIEFFVFWBUGUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-methyl-1-phenylpyrazole-4-carbaldehyde
• 别名: 5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde; 4-Formyl-5-methyl-1-phenylpyrazole; 5-Methyl-1-phenyl-4-pyrazolecarboxaldehyde; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde

登记号

• CAS号: 98700-50-6
• MDL号: MFCD02681920
• PubChem SID: 162067767
• PubChem CID: 2776437

理论计算性质

• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9710975
• LogD (pH = 7.4): 1.9711276
• Log P: 1.971128
• 摩尔折射率: 56.1534 cm^3
• 极化性: 21.073288 Å^3

分子性质

理化性质

• 熔点: 73-78 °C

安全信息

• 保存注意事项: 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C11H10N2O

详细说明

Sigma Aldrich - 732486

包装
250 mg in glass bottle
Application
Reactant for:
• Synthesis of (aminomethyl)pyrazoles by reductive amination as Smoothened antagonists for hair inhibition1
• Synthesis of ORL1 receptor antagonists based on N-biarylmethyl spiropiperidine2
• Preparation of pharmacologically active dialkylamino(phenyl-1H-pyrazolyl)butanols3