2-hydroxy(1,2-13C2)acetic acid

• ChemBase ID: 135095
• Molecular Formular: C2H4O3
• Molecular Mass: 78.03666968
• Monoisotopic Mass: 78.02275366
• SMILES: [13CH2]([13C](=O)O)O
• Canonical SMILES: O[13CH2][13C](=O)O
• InChI: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/i1+1,2+1
• InChIKey: AEMRFAOFKBGASW-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: hydroxy(^1^3C₂)acetic acid
• Synonyms: Glycocide-13C2; Hydroxyethanoic Acid-13C2; NSC 166-13C2; α-Hydroxyacetic Acid-13C2; Glycolic Acid-13C2; 2-Hydroxyacetic Acid-13C2; 2-Hydroxyethanoic Acid-13C2; GlyPure-13C2; GlyPure 70-13C2; GlyPure 99-13C2; Hydroxyacetic acid-13C2; Glycolic acid-13C2; 羟基乙酸-13C2; 乙醇酸-13C2

Database IDs

• CAS Number: 111389-68-5
• MDL Number: MFCD04118149
• PubChem SID: 162229370
• PubChem CID: 10464296

CALCULATED PROPERTIES

• Acid pKa: 3.5263226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.006948
• LogD (pH = 7.4): -4.40795
• Log P: -1.0405937
• Molar Refractivity: 14.3459 cm^3
• Polarizability: 5.7668834 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 78.02 by atom % calculation
• Linear Formula: HO13CH213CO2H

DETAILS

Sigma Aldrich - 604011

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 - G645602

Labelled Glycolic Acid (G645600). Constituent of sugar cane juice.

REFERENCES

• Smyth, H.F., et al.: J. Ind. Hyg. Toxicol., 23, 259 (1941)