1-[nitroso(2-oxopropyl)amino]propan-2-one

• ChemBase编号: 175438
• 分子式: C6H10N2O3
• 平均质量: 158.1552
• 单一同位素质量: 158.06914219
• SMILES: C(=O)(CN(CC(=O)C)N=O)C
• Canonical SMILES: O=NN(CC(=O)C)CC(=O)C
• InChI: InChI=1S/C6H10N2O3/c1-5(9)3-8(7-11)4-6(2)10/h3-4H2,1-2H3
• InChIKey: AKRYBBWYDSDZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[nitroso(2-oxopropyl)amino]propan-2-one
• IUPAC传统名: nitrosobis(2-oxopropyl)amine
• 别名: 2,2’-Dioxo-N-nitroso-dipropylamine; BOP; 1,1'-(Nitrosoimino)bis-2-propanone; N-Nitrosobis(2-oxopropyl)amine

登记号

• CAS号: 60599-38-4
• PubChem SID: 164231348
• PubChem CID: 43371

理论计算性质

• Acid pKa: 18.168417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3463188
• LogD (pH = 7.4): -0.34617043
• Log P: -0.34616852
• 摩尔折射率: 39.3219 cm^3
• 极化性: 14.520069 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White to Pale Yellow Solid
• 熔点: 44-46°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N525250

N-Nitrosobis(2-oxopropyl)amine is a potent and selective pancreatic carcinogen in the Syrian golden hamster. This model has been used to study pancreatic cancer as chemically induced pancreatic neoplasms are morphologically similar to those found in man.

参考文献

• Onishi, M., et al.: J. Toxicol. Pathol., 20, 263 (2007)
• Morales Helguera, A., et al.: Chem. Res. Toxicol., 21, 633 (2007)
• Shimizu, K., et al.: Mol. Carcinogen., 47, 80 (2007)