2-iodo(1,2-13C2)acetamide

• ChemBase ID: 136351
• Molecular Formular: C2H4INO
• Molecular Mass: 186.94903968
• Monoisotopic Mass: 186.94047143
• SMILES: [13CH2]([13C](=O)N)I
• Canonical SMILES: N[13C](=O)[13CH2]I
• InChI: InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)/i1+1,2+1
• InChIKey: PGLTVOMIXTUURA-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo(1,2-^1^3C₂)acetamide
• IUPAC Traditional name: 2-iodo(1,2-^1^3C₂)acetamide
• Synonyms: Iodoacetamide-13C2, 2-d2

Database IDs

• MDL Number: MFCD18785738
• PubChem SID: 162230621
• PubChem CID: 71309758

CALCULATED PROPERTIES

• Acid pKa: 13.59649
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08472746
• LogD (pH = 7.4): -0.08472721
• Log P: -0.08472746
• Molar Refractivity: 27.5497 cm^3
• Polarizability: 11.059936 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-42/43
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 188.90 by atom % calculation
• Linear Formula: I13CD213CONH2

DETAILS

Sigma Aldrich - 721328

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.