1-methylpiperidin-3-ol

• ChemBase编号: 63307
• 分子式: C6H13NO
• 平均质量: 115.17352
• 单一同位素质量: 115.09971404
• SMILES: C1N(C)CCCC1O
• Canonical SMILES: CN1CCCC(C1)O
• InChI: InChI=1S/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3
• InChIKey: UKANCZCEGQDKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpiperidin-3-ol
• IUPAC传统名: 1-methylpiperidin-3-ol
• 别名: 3-羟基-1-甲基哌啶; 1-甲基-3-哌啶醇; 1-甲基-3-哌啶醇; 3-羟基-1-甲基哌啶; N-甲基-3-哌啶醇; 3-Hydroxy-1-methylpiperidine; 3-Hydroxy-1-methylpiperidine; 1-Methylpiperidin-3-ol; 3-Hydroxy-1-methylpiperidine 97%; 1-Methyl-3-piperidinol; 1-Methyl-3-piperidinol; 3-Hydroxy-1-methylpiperidine; N-Methyl-3-piperidinol; 1-methylpiperidin-3-ol; 3-HYDROXY-N-METHYLPIPERIDINE

登记号

• CAS号: 3554-74-3
• EC号: 222-609-2
• MDL号: MFCD00006495
• Beilstein号: 103017
• PubChem SID: 24879675; 162029046; 24895628
• PubChem CID: 98016

理论计算性质

• Acid pKa: 14.887095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3140895
• LogD (pH = 7.4): -1.8111246
• Log P: -0.03436801
• 摩尔折射率: 33.4916 cm^3
• 极化性: 13.196873 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 76-78 °C/11 mmHg(lit.); 76-78°C/11mm; 76-78°C/11mm
• 闪点: 158 °F; 70 °C; 70°C; 70°C(158°F)
• 密度: 0.977 g/mL at 20 °C(lit.); 0.999; 0.999 g/mL at 25 °C(lit.)
• 折射率: 1.4740; n20/D 1.474(lit.); n20/D 1.475

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: 23-26-37; 26-36
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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%; ≥97.0% (GC); 98%; 99%
• 级别: technical
• Empirical Formula (Hill Notation): C6H13NO

详细说明

MP Biomedicals - 05206615

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H42001

包装
25 g in glass bottle
Application
Reactant for:
• Optimization of Novobiocin scaffold to produce antitumor agents1
• Formation of carbamates and N-alkylimidazoles2Reactant for synthesis of:
• Pyridine derivatives as CDK5 inhibitors3
• Phenylcarbamate derivatives as ligands for nicotinic acetylcholine receptors4
• Amino phosphite ligands5
• Mexiletine enantiomers by nucleophilic aromatic substitution6

Sigma Aldrich - 55750

Caution
储存时可变为黄色

参考文献

• The Na derivative can be used in combination with Ni(OAc) ₂ /NaH for desufurization of thioethers, showing dramatic rate enhancement compared with other systems: Tetrahedron Lett ., 39, 8987 (1998).