1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine

• ChemBase编号: 91971
• 分子式: C21H45N3
• 平均质量: 339.6021
• 单一同位素质量: 339.36134846
• SMILES: N1(CN(CC(C1)(C)N)CC(CCCC)CC)CC(CCCC)CC
• Canonical SMILES: CCCCC(CN1CN(CC(CCCC)CC)CC(C1)(C)N)CC
• InChI: InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
• InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
• IUPAC传统名: oraldene
• 别名: 海克替啶，立体异构体混合物; 5-氨基-1,3-二(2-乙基己基)-5-甲基六氢嘧啶; 六丁啶,立体异构体的混合物; 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine, mix of diastereomers; Hexetidine, mixture of stereoisomers; NSC 17764; 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine; HEXETIDINE

登记号

• CAS号: 141-94-6
• EC号: 205-513-5
• MDL号: MFCD00010428
• Beilstein号: 161071
• 默克索引号: 144703
• PubChem SID: 24855691; 162078669
• PubChem CID: 3607

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0085523
• LogD (pH = 7.4): 4.0044155
• Log P: 5.7359056
• 摩尔折射率: 107.4023 cm^3
• 极化性: 43.3371 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 160 °C/0.4 mmHg(lit.); 160°C/0.4mm
• 闪点: 158 °F; 70 °C; 70°C(158°F)
• 密度: 0.889; 0.889 g/mL at 25 °C(lit.); 0.89 g/ml
• 折射率: 1.4645; n20/D 1.4649(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H227; H315-H319-H335
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C21H45N3

详细说明

MP Biomedicals - 02157369

1 ml = approx. 0.89 g

Sigma Aldrich - 259187

包装
1, 10 g in glass bottle
Application
Involved in studies:
• To identify pure liquid salt forms of aspirin1
• Of alkyl based selective displacers for protein purification via ion exchange chromatography2
• Of the in vivo application of models for testing drugs against nonreplicating Mycobacterium tuberculosis 3
• Nutrient-sensitized screening for drugs that shift the energy metabolism from mitochondrial respiration to glycolysis4
• Inhibition of angiogensis5
• Screening antimalarial drugs6
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 259187.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.