(1-methylpiperidin-2-yl)methanol

• ChemBase编号: 68653
• 分子式: C7H15NO
• 平均质量: 129.2001
• 单一同位素质量: 129.11536411
• SMILES: N1(C(CCCC1)CO)C
• Canonical SMILES: OCC1CCCCN1C
• InChI: InChI=1S/C7H15NO/c1-8-5-3-2-4-7(8)6-9/h7,9H,2-6H2,1H3
• InChIKey: HXXJMMLIEYAFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methylpiperidin-2-yl)methanol
• IUPAC传统名: (1-methylpiperidin-2-yl)methanol
• 别名: 1-甲基-2-哌啶甲醇; 1-甲基哌啶-2-甲醇; 1-Methyl-2-piperidinemethanol; 2-Hydroxymethyl-1-methylpiperidine; NSC 45464; 1-Methyl-2-piperidinemethanol; (1-methylpiperidin-2-yl)methanol; 1-Methylpiperidine-2-methanol

登记号

• CAS号: 20845-34-5
• EC号: 244-078-6
• MDL号: MFCD00006494
• Beilstein号: 103612
• PubChem SID: 162034383; 24849505
• PubChem CID: 89394

理论计算性质

• Acid pKa: 15.113306
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9638376
• LogD (pH = 7.4): -1.646488
• Log P: 0.41020066
• 摩尔折射率: 38.0926 cm^3
• 极化性: 15.038956 Å^3
• 极化表面积: 23.47 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

• 沸点: 79-80 °C/7 mmHg(lit.); 79-80°C/7mm
• 闪点: 177.8 °F; 81 °C; 81°C(177°F)
• 密度: 0.984; 0.984 g/mL at 25 °C(lit.)
• 折射率: 1.4830; n20/D 1.4823(lit.)
• 疏水性(logP): 0.796

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: 23-26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 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+%; 98%
• Empirical Formula (Hill Notation): C7H15NO

详细说明

Sigma Aldrich - 155241

包装
25 g in glass bottle
Application
Reactant for synthesis of: Selective MCH1R antagonists1 Human GnRH receptor antagonists2 Dual vascular endothelial growth factor receptor-2 and fibroblast growth factor receptor 1 inhibitors3 Radioiodinatable brain imaging agents for CB1 cannabinoid receptor4 GABAA receptor agonists at the α3 subunit5 Carbamates and N-alkylimidazoles from reaction of carbonyldiimidazoles with alcohols6