1-benzylpiperidin-4-ol

• ChemBase编号: 68789
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: N1(CCC(CC1)O)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzylpiperidin-4-ol
• IUPAC传统名: 1-benzylpiperidin-4-ol
• 别名: 1-苄基-4-哌啶醇; 1-苄基-4-羟基哌啶; 1-Benzyl-4-piperidinol; 1-Benzyl-4-hydroxypiperidine; 1-BENZYL-4-HYDROXYPIPERIDINE; 1-Benzyl-4-hydroxypiperidine 97%; 1-(Phenylmethyl)-4-piperidinol; 4-Hydroxy-1-benzylpiperidine; 4-Hydroxy-N-benzylpiperidine; N-Benzyl-4-hydroxypiperidine; NSC 72991; 1-(Phenylmethyl)-4-piperidin-ol; 1-Benzyl-4-piperidinol

登记号

• CAS号: 4727-72-4
• EC号: 225-226-9
• MDL号: MFCD00006503
• Beilstein号: 146118
• PubChem SID: 24849273; 162034519
• PubChem CID: 78461

理论计算性质

• Acid pKa: 15.179255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8990737
• LogD (pH = 7.4): -0.25087833
• Log P: 1.2327021
• 摩尔折射率: 58.325 cm^3
• 极化性: 22.809 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 60-62°C; 60-64°C; 61-63 °C(lit.)
• 沸点: 121-123°C/0.7mm; 127-128 °C/2 mmHg(lit.)

安全信息

• 保存注意事项: Corrosive; Hygroscopic; IRRITANT
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2811
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38; 36/37/38
• 安全公开号: 26-37; 26-45
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C12H17NO

详细说明

MP Biomedicals - 05208625

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152986

包装
25 g in glass bottle
Application
Reactant for synthesis of: Muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonist1 Fatty acid amide hydrolase inhibitors2 PI3 kinase-alpha inhibitors3 Flavonoid derivatives used as dual binding acetylcholinesterase inhibitors4 Urotensin-II receptor antagonists5 Rho kinase inhibitors6

Toronto Research Chemicals - B288615

A piperidine based pesticide

参考文献

• Iwakubo, M., et al.: Bioorg. Med. Chem., 15, 350 (2007)
• Jia, P., et al.: Eur. J. Med. Chem., 44, 772 (2007)