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

• ChemBase ID: 135563
• Molecular Formular: C9H11NO2
• Molecular Mass: 166.18179484
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.988169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0532849
• LogD (pH = 7.4): 1.0532849
• Log P: 1.0532849
• Molar Refractivity: 47.3842 cm^3
• Polarizability: 17.724539 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Alcohol; Chloroform
• Apperance: Crystalline Powder
• Melting Point: 128-130 °C(lit.); 130-132°C
• Mass Shift: M+1

Safety Information

• Storage Warning: Light and moisture sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 166.18 by atom % calculation
• Linear Formula: CH3CONHC6H4O13CH3

DETAILS

Sigma Aldrich - 425931

Packaging
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