4-(piperidin-1-yl)benzaldehyde

• ChemBase编号: 11375
• 分子式: C12H15NO
• 平均质量: 189.2536
• 单一同位素质量: 189.11536411
• SMILES: N1(c2ccc(C=O)cc2)CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C12H15NO/c14-10-11-4-6-12(7-5-11)13-8-2-1-3-9-13/h4-7,10H,1-3,8-9H2
• InChIKey: ILJVPSVCFVQUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)benzaldehyde
• IUPAC传统名: 4-(piperidin-1-yl)benzaldehyde
• 别名: 1-(4-甲酰苯基)哌啶; 4-哌啶-1-基-苯甲醛; 4-Piperidinobenzenecarbaldehyde; 4-piperidinobenzaldehyde; 1-(4-Formylphenyl)piperidine; 4-(1-Piperidinyl)benzaldehyde; 4-Piperidin-1-ylbenzaldehyde 95%; 4-(piperidin-1-yl)benzaldehyde; 4-piperidin-1-ylbenzaldehyde; 4-Piperidin-1-yl-benzaldehyde

登记号

• CAS号: 10338-57-5
• MDL号: MFCD00778395
• PubChem SID: 24884867; 160974682
• PubChem CID: 291354

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6289783
• LogD (pH = 7.4): 2.6439638
• Log P: 2.6441581
• 摩尔折射率: 59.2126 cm^3
• 极化性: 21.843779 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 45 - 47 °C; 55 - 57°C; 61-64 °C
• 疏水性(logP): 3.207

安全信息

• 保存注意事项: 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: 26-36/39
• TSCA收录: false
• 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

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C12H15NO

详细说明

Sigma Aldrich - 678953

包装
5 g in glass bottle
Application
Reactant for synthesis of:
• Anti-inflammatory agents1
• Piperidine incorporated α-aminophosphonates for antibacterial agents2
• 5-Hydroxyaurone derivatives as growth inhibitors against HUVEC and some cancer cell lines3
• NR2B selective NMDA receptor antagonists4
• Fulleropyrrolidines5
• Fluorophores for monitoring polymerization processes6