1-methylpiperidin-4-ol

• ChemBase编号: 91299
• 分子式: C6H13NO
• 平均质量: 115.17352
• 单一同位素质量: 115.09971404
• SMILES: N1(CCC(CC1)O)C
• Canonical SMILES: CN1CCC(CC1)O
• InChI: InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
• InChIKey: BAUWRHPMUVYFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpiperidin-4-ol
• IUPAC传统名: 4-piperidinol, 1-methyl-
• 别名: 4-羟基-1-甲基哌啶; 1-甲基-4-哌啶醇; 4-羟基-1-甲基哌啶; N-甲基-4-哌啶醇; 1-Methylpiperidin-4-ol; 4-Hydroxy-1-methylpiperidine 98%; 4-Hydroxy-1-methylpiperidine; 1-Methyl-4-piperidinol; 4-Hydroxy-1-methylpiperidine; N-Methyl-4-piperidinol; 1-methylpiperidin-4-ol; 1-Methyl-4-piperidinol; 4-HYDROXY-N-METHYLPIPERIDINE; N-Methyl-4-piperidinol

登记号

• CAS号: 106-52-5
• EC号: 203-406-8
• MDL号: MFCD00006500
• Beilstein号: 103024
• PubChem SID: 24895629; 162078003
• PubChem CID: 66048

理论计算性质

• Acid pKa: 15.179322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.7040055
• LogD (pH = 7.4): -2.1214104
• Log P: -0.49177095
• 摩尔折射率: 33.7124 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

• 熔点: 26-30°C; 29-31 °C(lit.); 29-31°C
• 沸点: 198-200°C; 198-200°C; 200 °C(lit.)
• 闪点: 112 °C; 112°C; 233.6 °F; 87°C(188°F)
• 密度: 0.98
• 折射率: 1.4790; n20/D 1.4775(lit.)

安全信息

• 保存注意事项: Hygroscopic; Irritant/Air Sensitive/Moisture Sensitive/Store under Argon
• 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; 37/38-41
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C6H13NO

详细说明

MP Biomedicals - 05213637

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H42206

包装
100 g in glass bottle
Application
Reactant for:
• Optimization of Novobiocin scaffold to product antitumor agents1
• Substitution about the rigidifying ring for histamine H4 receptor antagonist synthesis2Reactant for synthesis of:
• CaMKII inhibitors3
• VEGFR and FGFR kinase inhibitors4
• Phosphoinositide-3-kinase inhibitors5
• Protein lysine methyltransferase G9a inhibitors6