N-{4-[(1-13C)ethoxy]phenyl}acetamide

• ChemBase ID: 137595
• Molecular Formular: C10H13NO2
• Molecular Mass: 180.20837484
• Monoisotopic Mass: 180.0979835
• SMILES: C[13CH2]Oc1ccc(cc1)NC(=O)C
• Canonical SMILES: C[13CH2]Oc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/i3+1
• InChIKey: CPJSUEIXXCENMM-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1-^1^3C)ethoxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1-^1^3C)ethoxy]phenyl}acetamide
• Synonyms: N-(4-Ethoxy-1-13C-phenyl)acetamide; p-Acetophenetidide-ethoxy-1-13C; Phenacetin-ethoxy-1-13C; N-(4-乙氧基-1-13C-苯基)乙酰胺; 对乙酰乙氧基苯胺-乙氧基-1-13C; 非那西丁-乙氧基-1-13C

Database IDs

• CAS Number: 72156-72-0
• MDL Number: MFCD00083951
• PubChem SID: 24866673; 162231857
• PubChem CID: 12274540

CALCULATED PROPERTIES

• Acid pKa: 14.978987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4100928
• LogD (pH = 7.4): 1.4100928
• Log P: 1.4100928
• Molar Refractivity: 52.1328 cm^3
• Polarizability: 19.564053 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-22
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350
• GHS Precautionary statements: P201-P308 + P313

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 180.21 by atom % calculation
• Linear Formula: CH3CONHC6H4O13CH2CH3

DETAILS

Sigma Aldrich - 425923

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.