N-{4-[(2-13C)ethoxy]phenyl}acetamide

• ChemBase ID: 139995
• Molecular Formular: C10H13NO2
• Molecular Mass: 180.20837484
• Monoisotopic Mass: 180.0979835
• SMILES: CC(=O)Nc1ccc(cc1)OC[13CH3]
• Canonical SMILES: [13CH3]COc1ccc(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)/i1+1
• InChIKey: CPJSUEIXXCENMM-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-^1^3C)ethoxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(2-^1^3C)ethoxy]phenyl}acetamide
• Synonyms: N-(4-Ethoxy-2-13C-phenyl)acetamide; Phenacetin-ethoxy-2-13C; N-(4-乙氧基-2-13C-苯基)乙酰胺; 非那西丁-乙氧基-2-13C

Database IDs

• CAS Number: 286425-41-0
• MDL Number: MFCD00083952
• PubChem SID: 24872797; 162234240
• PubChem CID: 10154320

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.)
• Flash Point: 102 °C; 215.6 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/38
• Safety Statements: 26-28-36/37
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P312

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 180.21 by atom % calculation
• Linear Formula: CH3CONHC6H4OCH213CH3

DETAILS

Sigma Aldrich - 493031

Packaging
500 mg in glass bottle
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.