1-benzylpiperidine-4-carbaldehyde

• ChemBase编号: 34948
• 分子式: C13H17NO
• 平均质量: 203.28018
• 单一同位素质量: 203.13101417
• SMILES: N1(Cc2ccccc2)CCC(C=O)CC1
• Canonical SMILES: O=CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
• InChIKey: SGIBOXBBPQRZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzylpiperidine-4-carbaldehyde
• IUPAC传统名: 1-benzylpiperidine-4-carbaldehyde
• 别名: 1-苄基哌啶-4-甲醛; 1-苄基-4-哌啶甲醛; 4-Formyl-1-benzylpiperidine; N-(Phenylmethyl)piperidine-4-carboxaldehyde; N-Benzyl-4-formylpiperidine; 1-Benzyl-4-piperidine-carboxaldehyde; 1-Benzylpiperidine-4-carboxaldehyde; 1-Benzyl-4-piperidinecarboxaldehyde; 1-Benzylpiperidine-4-carbaldehyde; 1-(Phenylmethyl)-4-piperidinecarboxaldehyde; 1-Benzyl-4-formylpiperidine; 1-Benzylisonipecotaldehyde; N-Benzylpiperidine-4-carboxaldehyde

登记号

• CAS号: 22065-85-6
• EC号: 244-757-7
• MDL号: MFCD02258902
• PubChem SID: 24884678; 160998255
• PubChem CID: 89584

理论计算性质

• Acid pKa: 17.143229
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0781827
• LogD (pH = 7.4): 0.66582906
• Log P: 1.829137
• 摩尔折射率: 62.0572 cm^3
• 极化性: 24.104416 Å^3
• 极化表面积: 20.31 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

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light Brown Clear Oil
• 沸点: 315.4 °C/760 mmHg; 315°C
• 闪点: >110 °C; >110°C(230°F); >230 °F
• 密度: 1.026; 1.026 g/mL at 25 °C
• 折射率: 1.537; n20/D 1.537

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air Sensitive; 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: 2810
• 德国WGK号: 3
• 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: 25-41; 36/38
• 安全公开号: 26-28-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H318; H315-H319
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C13H17NO

详细说明

Sigma Aldrich - 664081

Application
用于合成多奈哌齐（乙酰胆碱酯酶的可逆抑制剂）的结构单元。5
Reactant for:
• Stereospecific allylic alkylation1
• Reactions of Grignard reagents with carbonyl compounds2
• Fluorodenitrations and nitrodehalogenations for labeled PET ligands and fluoropharmaceuticals3
• Selective α1 receptor antagonists4Reactant for synthesis of:
• Donepezil5
• MCH-R1 antagonists6
包装
1, 5 g in glass bottle