N-[(1,2,3,4,5,6-13C6)phenyl]acetamide

• ChemBase ID: 135148
• Molecular Formular: C8H9NO
• Molecular Mass: 141.11908903
• Monoisotopic Mass: 141.08854294
• SMILES: CC(=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CC(=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,8+1
• InChIKey: FZERHIULMFGESH-OLGKHRKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2,3,4,5,6-^1^3C₆)phenyl]acetamide
• IUPAC Traditional name: N-[(1,2,3,4,5,6-^1^3C₆)phenyl]acetamide
• Synonyms: Acetanilide-(ring-13C6); N-Phenyl-acetamide-13C6; N-Acetyl-benzenamine-13C6; Antifebrin-13C6; Phenalgin-13C6; Acetylaniline-13C6; N-(Phenyl-13C6)-acetamide; Acetamidobenzene-13C6; Acetanil-13C6; Acetoanilide-13C6; NSC 203231-13C6; NSC 7636-13C6; Phenalgene-13C6; Acetanilide-13C6

Database IDs

• CAS Number: 201741-03-9
• MDL Number: MFCD00209681
• PubChem SID: 24881866; 162229423
• PubChem CID: 12199320

CALCULATED PROPERTIES

• Acid pKa: 14.3760395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2109562
• LogD (pH = 7.4): 1.2109561
• Log P: 1.2109562
• Molar Refractivity: 40.921 cm^3
• Polarizability: 15.206652 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 113-115 °C(lit.)
• Boiling Point: 304 °C(lit.)
• Density: 1.274 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 141.07 by atom % calculation
• Linear Formula: CH3CONH13C6H5

DETAILS

Sigma Aldrich - 603910

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 - A168333

labelled Acetaminophen (A161220) impurity.

REFERENCES

• Dong, X., et al.: Bioorg. Med. Chem., 16, 8151 (2008)
• Kotecha, J., et al.: Int. J. Pharm., 360, 96 (2008)
• Takenaka, S., et al.: J. Biosci. Bioeng., 107, 27 (2008)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
• Chang, C., et al.: J. Nat. Prod., 73, 229 (2010)