(1,2,3-13C3)prop-2-enoic acid

• ChemBase ID: 135063
• Molecular Formular: C3H4O2
• Molecular Mass: 75.04062451
• Monoisotopic Mass: 75.03119388
• SMILES: [13CH2]=[13CH][13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH]=[13CH2]
• InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i1+1,2+1,3+1
• InChIKey: NIXOWILDQLNWCW-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-enoic acid
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-enoic acid
• Synonyms: 13C Labeled acrylic acid; Acrylic acid-13C3; 2-Propenoic Acid-13C3; Acroleic Acid-13C3; Ethylenecarboxylic Acid-13C3; NSC 4765-13C3; Propenoic Acid-13C3; Vinylformic Acid-13C3; Acrylic Acid-13C3; 丙烯酸-13C3

Database IDs

• CAS Number: 202326-54-3
• MDL Number: MFCD00143549
• PubChem SID: 162229338; 24881128
• PubChem CID: 16217360

CALCULATED PROPERTIES

• Acid pKa: 4.7158084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31655344
• LogD (pH = 7.4): -2.0941725
• Log P: 0.5329473
• Molar Refractivity: 17.2914 cm^3
• Polarizability: 6.5794563 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 °C(lit.)
• Boiling Point: 139 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 1.094 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2218
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/21/22-35-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H332-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2218 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Impurities: ≤5% water
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 75.01 by atom % calculation
• Linear Formula: H213C=13CH13CO2H

DETAILS

Sigma Aldrich - 586625

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 - A191352

A labelled antibacterial agent.

REFERENCES

• Kind, T., et al.: Anal. Biochem., 363, 185 (2007)
• Spratlin, J., et al.: Clin. Cancer Res., 15, 431 (2007)