2-[(2-hydroxyethyl)(nitroso)amino]ethan-1-ol

• ChemBase编号: 107715
• 分子式: C4H10N2O3
• 平均质量: 134.1338
• 单一同位素质量: 134.06914219
• SMILES: OCCN(CCO)N=O
• Canonical SMILES: OCCN(N=O)CCO
• InChI: InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
• InChIKey: YFCDLVPYFMHRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(nitroso)amino]ethan-1-ol
• IUPAC传统名: N-nitrosodiethanolamine
• 别名: N-Nitrosodiethanolamine; N-NITROSODIETHANOLAMINE; 2,2’-(Nitrosoimino)bisethanol; Diethanolnitrosamine; N,N-Diethanolnitrosamine; N-Nitrosodiethanolamine; NDELA; Nitrosobis(2-hydroxyethyl)amine

登记号

• CAS号: 1116-54-7
• EC号: 214-237-4
• MDL号: MFCD00015522
• PubChem SID: 24897834; 162093965
• PubChem CID: 14223

理论计算性质

• Acid pKa: 15.21911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.34193
• LogD (pH = 7.4): -1.3415945
• Log P: -1.3415902
• 摩尔折射率: 32.6351 cm^3
• 极化性: 11.962571 Å^3
• 极化表面积: 73.13 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: Methanol
• 外观: Reddish Yellow Oil
• 闪点: 11 °C; 51.8 °F

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1993
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 45-11
• 安全公开号: 53-16-45
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H319-H350
• GHS警示性声明: P201-P210-P305 + P351 + P338-P308 + P313
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 杂质: ≤10% Isopropanol
• Empirical Formula (Hill Notation): C4H10N2O3

详细说明

MP Biomedicals - 05204707

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N7632

包装
1 g in glass bottle
500 mg in glass bottle

Toronto Research Chemicals - N525200

A potent liver carcinogen in several species of animals, is one of the most widespread N-nitroso compounds in the human environment.

参考文献

• Lian, G., et al.: J. Pharm. Sci., 97, 584 (2007)
• Baert, B., et al.: Bioorg. Med. Chem., 15, 6943 (2007)
• Helguera, A.,et al.: Toxicol. App. Pharmacol., 231, 197 (2007)