2-(piperidin-4-yl)ethan-1-ol

• ChemBase编号: 92385
• 分子式: C7H15NO
• 平均质量: 129.2001
• 单一同位素质量: 129.11536411
• SMILES: N1CCC(CCO)CC1
• Canonical SMILES: OCCC1CCNCC1
• InChI: InChI=1S/C7H15NO/c9-6-3-7-1-4-8-5-2-7/h7-9H,1-6H2
• InChIKey: LDSQQXKSEFZAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 4-piperidineethanol
• 别名: 4-(2-羟乙基)哌啶; 4-哌啶乙醇; 4-(2-Hydroxyethyl)piperidine; 4-Piperidineethanol; 2-(piperidin-4-yl)ethan-1-ol; 2-(Piperidin-4-yl)ethanol; 2-(Piperidin-4-yl)ethan-1-ol; 4-(2-Hydroxyethyl)piperidine

登记号

• CAS号: 622-26-4
• EC号: 210-727-7
• MDL号: MFCD00006008
• PubChem SID: 24898559; 162079083
• PubChem CID: 73953

理论计算性质

• Acid pKa: 17.086569
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.2791889
• LogD (pH = 7.4): -2.8227992
• Log P: -0.047603194
• 摩尔折射率: 37.9137 cm^3
• 极化性: 15.038956 Å^3
• 极化表面积: 32.26 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: 46 - 47°C; 46-47 °C(lit.); 50°C
• 沸点: 131-136 °C/17 mmHg(lit.); 228°C
• 闪点: 113 °C; 235.4 °F
• 折射率: n20/D 1.4902(lit.)
• 疏水性(logP): -0.0040

安全信息

• 保存注意事项: 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: 26-37/39
• 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
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H15NO

详细说明

Sigma Aldrich - P46156

包装
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Ursolic acid derivatives1
• Amodiaquine analogues for treatment of cerebral malaria2
• Spiroimidazolidinone NPC1L1 inhibitors3
• Piperazinyl glutamate pyridines as orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation4
• Neurokinin-2 receptor antagonists5
• Hepatitis C virus NS5B polymerase inhibitors6