(2,3-13C2)oxirane-2-carboxamide

• ChemBase ID: 157392
• Molecular Formular: C3H5NO2
• Molecular Mass: 90.05526451
• Monoisotopic Mass: 90.04209292
• SMILES: [13CH2]1[13CH](O1)[13C](=O)N
• Canonical SMILES: N[13C](=O)[13CH]1[13CH2]O1
• InChI: InChI=1S/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)/i1+1,2+1,3+1
• InChIKey: FMAZQSYXRGRESX-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-^1^3C₂)oxirane-2-carboxamide
• IUPAC Traditional name: (2,3-^1^3C₂)oxirane-2-carboxamide
• Synonyms: Oxiranecarboxamide-13C3, Glycidic Acid Amide; Glycidamide- 13C3; Oxiranecarboxamide-13C3; Glycidamide-13C3

Database IDs

• CAS Number: 1216449-31-8
• MDL Number: MFCD04971973
• PubChem SID: 162251529
• PubChem CID: 46780448

CALCULATED PROPERTIES

• Acid pKa: 15.253758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1639786
• LogD (pH = 7.4): -1.1639786
• Log P: -1.1639786
• Molar Refractivity: 18.6956 cm^3
• Polarizability: 7.540291 Å^3
• Polar Surface Area: 55.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Water
• Apperance: Off-White to Light Orange Solid
• Melting Point: 32-34°C
• Mass Shift: M+3

Safety Information

• Storage Condition: Hygroscopic, Store under Inert atmosphere -20°C Freezer
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-22-36/37/38-43
• Safety Statements: 53-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H335-H340-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313

Product Information

• Purity: 96%; 99 atom % (13C)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): 13C3H5NO2

DETAILS

Toronto Research Chemicals - G615253

An epoxide metabolite of acrylamide. It is neurotoxic and carcinogenic.

REFERENCES

• Costa, L.G., et al.: Toxicology, 98, 151 (1995)