N,N-dimethyldecanamine oxide

• ChemBase编号: 2341
• 分子式: C12H27NO
• 平均质量: 201.34888
• 单一同位素质量: 201.20926449
• SMILES: [N+]([O-])(C)(C)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
• InChIKey: ZRKZFNZPJKEWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyldecanamine oxide
• IUPAC传统名: N,N-dimethyldecanamine oxide
• 别名: N,N-Dimethyldecylamine N-oxide solution; Detergent Screening Solution 42/Fluka kit no 66317; N,N-Dimethyldecylamine N-oxide 100 mM solution; N,N-Dimethyldecylamine N-oxide solution; DDAO; N,N-Dimethyldecylamine N-oxide; Decylamine-N,N-Dimethyl-N-Oxide

登记号

• CAS号: 2605-79-0
• EC号: 220-020-5
• MDL号: MFCD00082523
• Beilstein号: 2352550
• PubChem SID: 160965792; 24864980; 46506953; 24864982
• PubChem CID: 62452

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.053651
• LogD (pH = 7.4): 3.05706
• Log P: 3.0571053
• 摩尔折射率: 63.5126 cm^3
• 极化性: 24.495512 Å^3
• 极化表面积: 26.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -5.48
• 溶解度: 6.63e-04 g/l

分子性质

理化性质

• 密度: 0.996 g/mL at 20 °C
• 折射率: n20/D 1.337
• 紫外吸收波长: λ: 260 nm Amax: 0.05; λ: 280 nm Amax: 0.04
• pH值: 7.0-8.5 (25 °C, 0.1 M in H2O)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2; 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: 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; Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (NT)
• 浓度: 0.1 M in H2O
• 简要说明: non-ionic
• 杂质: ≤0.005% peroxides (as H2O2); ≤0.03% peroxides (as H2O2); insoluble matter, passes filter test
• 痕量阳离子: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Ca: ≤500 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1 mg/kg; Cu: ≤5 mg/kg; Fe: ≤1 mg/kg; Fe: ≤5 mg/kg; K: ≤20 mg/kg; K: ≤50 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mg: ≤50 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Mo: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: neat
• 产品线: BioUltra
• 线性分子式: CH3(CH2)9N(O)(CH3)2

详细说明

DrugBank - DB02613

Drug information: experimental