4-phenylpiperidine-4-carbonitrile hydrochloride

• ChemBase编号: 61949
• 分子式: C12H15ClN2
• 平均质量: 222.7139
• 单一同位素质量: 222.09237617
• SMILES: N1CCC(CC1)(C#N)c1ccccc1.Cl
• Canonical SMILES: N#CC1(CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H
• InChIKey: CQPHZBOPSZGTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenylpiperidine-4-carbonitrile hydrochloride
• IUPAC传统名: 4-phenylpiperidine-4-carbonitrile hydrochloride
• 别名: 4-苯基-4-哌啶腈 盐酸盐; 4-氰基-4-苯基哌嗪 盐酸盐; 4-氰-4-苯基哌啶.盐酸盐; 4-Phenyl-4-piperidinecarbonitrile hydrochloride; 4-Cyano-4-phenylpiperidine hydrochloride; 4-Phenylpiperidine-4-carbonitrile hydrochloride; 4-Cyano-4-phenylpiperidine hydrochloride; 4-Cyano-4-phenylpiperidine hydrochloride; 4-Phenylpiperidine-4-carbonitrile hydrochloride

登记号

• CAS号: 51304-58-6
• EC号: 257-124-5
• MDL号: MFCD00012775
• PubChem SID: 162027688; 24892998
• PubChem CID: 3084973

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4223261
• LogD (pH = 7.4): 0.029459115
• Log P: 1.6279993
• 摩尔折射率: 56.6506 cm^3
• 极化性: 22.03326 Å^3
• 极化表面积: 35.82 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: 208-210 °C(lit.); 208-210°C; 210-214°C; 210-214°C

安全信息

• 保存注意事项: Harmful; TOXIC
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3439
• 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): III
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36/37/39; 9-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H331-H302-H312-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: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H14N2 · HCl

详细说明

Sigma Aldrich - C94408

包装
1 g in glass bottle
10 g in poly bottle
Application
Reactant for synthesis of:
• CCR5 antagonists derived at the N-terminal of the piperidine ring1
• Substituted piperidines as lignads of chemokine receptor 5 and inhibitors of HIV-12
• Functionalized nitrogen heterocycles by radical decarboxylation of β- and γ- amino acids3
• Benzovesamicol analogs as potential imaging probes for vesicular acetylcholine transporters4
• Neurotransmitter transporter inhibitors with activity at dopamine receptor sites5
• α1a Adrenoceptor-selective antagonists6