4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 69667
• 分子式: C9H18N2
• 平均质量: 154.25262
• 单一同位素质量: 154.14699859
• SMILES: N1CCC(CC1)N1CCCC1
• Canonical SMILES: N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C9H18N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h9-10H,1-8H2
• InChIKey: STWODXDTKGTVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 4-(pyrrolidin-1-yl)piperidine
• 别名: 4-吡咯烷-1-基哌啶; 4-(1-吡咯烷基)哌啶; 4-Pyrrolidin-1-yl-piperidine; 4-(1-Pyrrolidinyl)piperidine; 4-(Pyrrolidin-1-yl)piperidine; 1-(Piperidin-4-yl)pyrrolidine; 4-(1-Pyrrolidinyl)piperidine; 1-(4-Piperidinyl)pyrrolidine; 4-(1-Pyrrolidino)piperidine

登记号

• CAS号: 2456-81-7; 5004-07-9
• EC号: 225-676-6
• MDL号: MFCD00038011
• PubChem SID: 162035393; 24867366
• PubChem CID: 78703

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.8419986
• LogD (pH = 7.4): -3.8280241
• Log P: 0.23972513
• 摩尔折射率: 47.6855 cm^3
• 极化性: 18.918522 Å^3
• 极化表面积: 15.27 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: 52-58°C; 53 - 56°C; 53-56 °C(lit.)
• 疏水性(logP): 0.174

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26-36; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 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): C9H18N2

详细说明

Sigma Aldrich - 437352

包装
1, 5 g in glass bottle
Application
Reactant for synthesis of: Small molecule ligands of methyl-lysine binding proteins1 Small molecules that restore E-cadherin expression and reduce invasion in colorectal carcinoma cells2 Selective Polo-like kinase 1 inhibitors3 Molecules with effects on plasma glucose levels4 Vasopressin1b receptor antagonists5 IKKβ inhibitors6