3-(piperazin-1-yl)propan-1-ol

• ChemBase编号: 142357
• 分子式: C7H16N2O
• 平均质量: 144.21474
• 单一同位素质量: 144.12626314
• SMILES: C1CN(CCN1)CCCO
• Canonical SMILES: OCCCN1CCNCC1
• InChI: InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2
• InChIKey: LWEOFVINMVZGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(piperazin-1-yl)propan-1-ol
• 别名: 1-(3-羟丙基)-哌嗪; 1-哌嗪基丙醇; 1-Piperazinepropanol; 1-(3-Hydroxypropyl)piperazine; 1-(3-Hydroxy-1-propyl)piperazine; 1-(3-Hydroxypropyl)-4-piperazine; 1-(3-Hydroxypropyl)piperazine; 3-(1-Piperazinyl)-1-propanol; 3-(1-Piperazinyl)propanol; 4-(3-Hydroxypropyl)piperazine; N-(3-Hydroxypropyl)piperazine; 1-Piperazinepropanol

登记号

• CAS号: 5317-32-8
• EC号: 226-176-0
• MDL号: MFCD00023132
• PubChem SID: 24883131; 162236587
• PubChem CID: 79207

理论计算性质

• Acid pKa: 15.933372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.3219457
• LogD (pH = 7.4): -2.9653018
• Log P: -0.9759012
• 摩尔折射率: 41.9012 cm^3
• 极化性: 16.56564 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 48-52°C; 49-53 °C(lit.)
• 闪点: >110 °C; >230 °F

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 37/38-41
• 安全公开号: 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H318-H315-H335; H319
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C7H16N2O

详细说明

Sigma Aldrich - 641642

包装
1, 5 g in glass bottle
Application
Reactant for preparation of biologically active molecules:
• Preparation of chloropyridazine piperazines as human rhinovirus (HRV-3) inhibitors1
• Synthesis of arylbenzoylpyrrolidine derivatives and their Hsp90 inhibitory activity2
• Synthesis of pyrrolothienopyrazines as novel serotonin-4 receptors antagonists3
• Preparation of carbamate-functionalized 2,6-disubstituted N-(arylsulfonyl) piperidines as conformationally restricted and orally active γ-secretase inhibitors4