(1,2,3-13C3)prop-2-enamide

• ChemBase ID: 134704
• Molecular Formular: C3H5NO
• Molecular Mass: 74.05586451
• Monoisotopic Mass: 74.0471783
• SMILES: [13CH2]=[13CH][13C](=O)N
• Canonical SMILES: N[13C](=O)[13CH]=[13CH2]
• InChI: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/i1+1,2+1,3+1
• InChIKey: HRPVXLWXLXDGHG-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-enamide
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-enamide
• Synonyms: Acrylamide-13C3; 丙烯酰胺-13C3

Database IDs

• CAS Number: 287399-26-2
• MDL Number: MFCD00143545
• PubChem SID: 162228980
• PubChem CID: 71308872

CALCULATED PROPERTIES

• Acid pKa: 16.699757
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27400455
• LogD (pH = 7.4): -0.27399543
• Log P: -0.2739953
• Molar Refractivity: 19.1136 cm^3
• Polarizability: 7.2341156 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)
• Boiling Point: 125 °C/25 mmHg(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2074
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-46-20/21-25-36/38-43-48/23/24/25-62
• Safety Statements: 53-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H317-H319-H332-H340-H350-H361f-H372
• GHS Precautionary statements: P201-P280-P301 + P310-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 2074 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 74.03 by atom % calculation
• Linear Formula: H213C=13CH13CONH2

DETAILS

Sigma Aldrich - 586617

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.