2-iodoethan(15N)amide

• ChemBase ID: 135284
• Molecular Formular: C2H4INO
• Molecular Mass: 185.9571389
• Monoisotopic Mass: 185.93079665
• SMILES: C(C(=O)[15NH2])I
• Canonical SMILES: [15NH2]C(=O)CI
• InChI: InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)/i4+1
• InChIKey: PGLTVOMIXTUURA-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodoethan(^1^5N)amide
• IUPAC Traditional name: 2-iodoethan(^1^5N)amide
• Synonyms: Iodoacetamide-15N; 2-碘乙酰胺-15N

Database IDs

• CAS Number: 287476-20-4
• MDL Number: MFCD01075619
• PubChem SID: 162229559
• PubChem CID: 71309198

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+1

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; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H334
• GHS Precautionary statements: P261-P280-P301 + P310-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 185.94 by atom % calculation
• Linear Formula: ICH2CO15NH2

DETAILS

Sigma Aldrich - 592668

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.