2-hydroxy(1-13C)acetic acid

• ChemBase ID: 135357
• Molecular Formular: C2H4O3
• Molecular Mass: 77.04401484
• Monoisotopic Mass: 77.01939883
• SMILES: C([13C](=O)O)O
• Canonical SMILES: OC[13C](=O)O
• InChI: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/i2+1
• InChIKey: AEMRFAOFKBGASW-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy(1-^1^3C)acetic acid
• IUPAC Traditional name: hydroxy(^1^3C)acetic acid
• Synonyms: Hydroxyacetic acid-1-13C; Glycolic acid-1-13C; 羟基乙酸-1-13C; 乙醇酸-1-13C

Database IDs

• MDL Number: MFCD04118145
• PubChem SID: 162229631
• PubChem CID: 71309236

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+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 77.04 by atom % calculation
• Linear Formula: HOCH213CO2H

DETAILS

Sigma Aldrich - 603953

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.