nitroso(pentyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 175499
• 分子式: C11H17N3O
• 平均质量: 207.27218
• 单一同位素质量: 207.13716218
• SMILES: c1cnc(cc1)CN(CCCCC)N=O
• Canonical SMILES: CCCCCN(Cc1ccccn1)N=O
• InChI: InChI=1S/C11H17N3O/c1-2-3-6-9-14(13-15)10-11-7-4-5-8-12-11/h4-5,7-8H,2-3,6,9-10H2,1H3
• InChIKey: SSGNCWJROPKVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nitroso(pentyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: nitroso(pentyl)(pyridin-2-ylmethyl)amine
• 别名: N-Nitroso-N-pentyl-2-pyridinemethanamine; N'-Nitrosopentyl-(2-picolyl)amine

登记号

• CAS号: 383417-48-9
• PubChem SID: 164231409
• PubChem CID: 5057709

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3790767
• LogD (pH = 7.4): 2.3951447
• Log P: 2.395354
• 摩尔折射率: 60.4586 cm^3
• 极化性: 22.941715 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Oil
• 沸点: 105°C/0.3mm

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - N544990

N’-Nitrosopentylpicolyamine can be used as an internal standard for the determination of tobacco-specific nitrosamines using gas chromatography in combination with chemiluminescence detection.

参考文献

• Speigelhalder, B., et al.: Beitrage zur Tabakforschung Int’l., 14, 3, 135 (1989)