piperidin-3-ylmethanol

• ChemBase编号: 63633
• 分子式: C6H13NO
• 平均质量: 115.17352
• 单一同位素质量: 115.09971404
• SMILES: C1(CCCNC1)CO
• Canonical SMILES: OCC1CCCNC1
• InChI: InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2
• InChIKey: VUNPWIPIOOMCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: piperidin-3-ylmethanol; (piperidin-3-yl)methanol
• IUPAC传统名: piperidin-3-yl-methanol
• 别名: 3-羟甲基哌啶; 3-哌啶甲醇; 3-(Hydroxymethyl)piperidine; 3-Piperidinemethanol; 3-(Hydroxymethyl)piperidine; 3-Piperidinemethanol; 3-Piperidinyl carbinol

登记号

• CAS号: 4606-65-9
• EC号: 225-013-0
• MDL号: MFCD00005997
• Beilstein号: 103058
• PubChem SID: 24849502; 162029372
• PubChem CID: 107308

理论计算性质

• Acid pKa: 15.431922
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.5895507
• LogD (pH = 7.4): -2.8573127
• Log P: -0.3726614
• 摩尔折射率: 33.1369 cm^3
• 极化性: 13.196873 Å^3
• 极化表面积: 32.26 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: 58-62°C
• 沸点: 106-107 °C/3.5 mmHg(lit.); 236°C
• 闪点: >110°C(230°F); >113 °C; >235.4 °F
• 密度: 1.025; 1.026 g/mL at 25 °C(lit.)
• 折射率: 1.4940

安全信息

• 保存注意事项: Hygroscopic; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3263; UN3259
• 德国WGK号: 2
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

产品相关信息

• 纯度: >95%; 96%; 98%
• Empirical Formula (Hill Notation): C6H13NO

详细说明

Sigma Aldrich - 155233

包装
5, 25 g in glass bottle
Application
Reactant for synthesis of: CB2 receptor agonists for the treatment of chronic pain1 Spiroimidazolidinone NPC1L1 inhibitors2 Quorum sensing modulators3 Protein lysine methyltransferase G9a inhibitors4 P2Y12 antagonists for inhibition of platelet aggregation5 Soluble epoxide hydrolase inhibitors6