N-[4-ethoxy(1,2,3,4,5,6-14C6)phenyl]acetamide

• ChemBase ID: 132121
• Molecular Formular: C10H13NO2
• Molecular Mass: 191.17097193
• Monoisotopic Mass: 191.1140806
• SMILES: CCO[14c]1[14cH][14cH][14c]([14cH][14cH]1)NC(=O)C
• Canonical SMILES: CCO[14c]1[14cH][14cH][14c]([14cH][14cH]1)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)/i4+2,5+2,6+2,7+2,9+2,10+2
• InChIKey: CPJSUEIXXCENMM-MIJAGRGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-ethoxy(1,2,3,4,5,6-^1^4C₆)phenyl]acetamide
• IUPAC Traditional name: N-[4-ethoxy(1,2,3,4,5,6-^1^4C₆)phenyl]acetamide
• Synonyms: 4′-Ethoxyacetanilide-ring-UL-14C; Phenacetin-ring-UL-14C

Database IDs

• CAS Number: 105931-34-8
• MDL Number: MFCD00069982
• PubChem SID: 162226398; 24858936
• PubChem CID: 71308518

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

• Flash Point: 11 °C; 52 °F
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Flammable (F); R; Toxic (T)
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• Risk Statements: 45-11-23/24/25-39/23/24/25
• Safety Statements: 53-7-16-36/37-45
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - 314005

包装
sealed ampule