benzyl 4-hydroxypiperidine-1-carboxylate

• ChemBase编号: 92435
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: N1(CCC(CC1)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
• InChIKey: JKIUUDJOCYHIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-hydroxypiperidine-1-carboxylate
• IUPAC传统名: benzyl 4-hydroxypiperidine-1-carboxylate
• 别名: 4-羟基-1-哌啶甲酸苄酯; 1-(Benzyloxycarbonyl)-4-piperidinol; Benzyl 4-hydroxy-1-piperidinecarboxylate; benzyl 4-hydroxytetrahydro-1(2H)-pyridinecarboxylate; benzyl 4-hydroxypiperidine-1-carboxylate; Benzyl 4-hydroxypiperidine-1-carboxylate; 4-Hydroxypiperidine, N-CBZ protected 97%

登记号

• CAS号: 95798-23-5
• MDL号: MFCD01863722
• PubChem SID: 162079133; 24873720
• PubChem CID: 2794620

理论计算性质

• Acid pKa: 15.177349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0788877
• LogD (pH = 7.4): 1.0788877
• Log P: 1.0788877
• 摩尔折射率: 64.2198 cm^3
• 极化性: 25.013958 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 167 °C/0.2 mmHg(lit.); 167°C/0.2mm
• 闪点: >110°C; 110 °C; 230 °F
• 密度: 1.554; 1.554 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.543(lit.)
• 疏水性(logP): 1.962

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: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: 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%
• Empirical Formula (Hill Notation): C13H17NO3

详细说明

Sigma Aldrich - 513903

包装
10 mL in glass bottle
Application
Reactant for synthesis of: Orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation1 Piperidine derivatives2 Molecular rods3 Oxazolidinone-quinolone hybrids and their antibacterial activity4 Cyclic prodrug of RGD peptidomimetic5Reactant for oxidation of alcohols6