benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate

• ChemBase编号: 104026
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC
• InChI: InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
• InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate
• IUPAC传统名: benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate
• 别名: N,N-二乙基-N-[(2,6-二甲苯基氨基甲酰基)甲基]-苄基-苯甲酸铵; 苄基二乙基[(2,6-二甲苯基氨基甲酰基)甲基]铵苯甲酸盐; 苯甲地那铵; Denatonium; THS 839; Denatonium benzoate; BENZYLDIETHYL; Benzyldiethyl(2,6-xylyl-carbamoyl-methyl)-ammonium benzoate; N,N-Diethyl-N-[(2,6-dimethylphenyl-carbamoyl)-methyl]-benzyl-ammonium benzoate; DENATONIUM BENZOATE

登记号

• CAS号: 3734-33-6
• EC号: 223-095-2
• MDL号: MFCD00031578
• Beilstein号: 8179408
• PubChem SID: 24893968; 162091869
• PubChem CID: 19518
• Chemspider ID: 18392
• 美国药典/FDA物质标识码: M5BA6GAF1O
• 维基百科标题: Denatonium

理论计算性质

• Acid pKa: 12.139892
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.405056
• LogD (pH = 7.4): 0.40553752
• Log P: 0.40504986
• 摩尔折射率: 114.4558 cm^3
• 极化性: 39.03242 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: white crystalline
• 熔点: 163-170 °C; 164-168 °C(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: BO6650000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; R:22
• 安全公开号: 26-36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02154172

Crystalline

Sigma Aldrich - D5765

包装
1, 5, 10 g in poly bottle