N-[4-(13C)methoxyphenyl]acetamide

• ChemBase编号: 135563
• 分子式: C9H11NO2
• 平均质量: 166.18179484
• 单一同位素质量: 166.08233344
• SMILES: CC(=O)Nc1ccc(cc1)O[13CH3]
• Canonical SMILES: [13CH3]Oc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/i2+1
• InChIKey: XVAIDCNLVLTVFM-VQEHIDDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(^1^3C)methoxyphenyl]acetamide
• IUPAC传统名: N-[4-(^1^3C)methoxyphenyl]acetamide
• 别名: N-(4-甲氧基-13C-苯基)乙酰胺; 4'-甲氧基乙酰苯胺-甲氧基-13C; N-(4-Methoxy-13C-phenyl)acetamide; Methacetin-(methoxy-13C); N-(4-Methoxyphenyl)-acetamide-13C; p-Acetanisidine-13C; p-Methoxyacetanilide-13C; Methacetin-13C

登记号

• CAS号: 72156-70-8
• MDL号: MFCD00084017
• PubChem SID: 24866674; 162229837
• PubChem CID: 9793926

理论计算性质

• Acid pKa: 14.988169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0532849
• LogD (pH = 7.4): 1.0532849
• Log P: 1.0532849
• 摩尔折射率: 47.3842 cm^3
• 极化性: 17.724539 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Alcohol; Chloroform
• 外观: Crystalline Powder
• 熔点: 128-130 °C(lit.); 130-132°C
• 质量偏移: M+1

安全信息

• 保存注意事项: Light and moisture sensitive
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 166.18 by atom % calculation
• 线性分子式: CH3CONHC6H4O13CH3

详细说明

Sigma Aldrich - 425931

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M258772

Labelled Methacetin (M258772) is evaluated in a breath test to predict early liver disfunction due to valproic acid and other cause. Methacetin breath test (MBT) is a rapid, non-invasive assessment of liver function in acute severe liver disease and a pot