(2S)-2-hydroxy(1,2,3,4-13C4)butanedioic acid

• ChemBase ID: 136547
• Molecular Formular: C4H6O5
• Molecular Mass: 138.05805935
• Monoisotopic Mass: 138.03494264
• SMILES: [13CH2]([13C@@H]([13C](=O)O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13C@@H]([13C](=O)O)O
• InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1+1,2+1,3+1,4+1
• InChIKey: BJEPYKJPYRNKOW-UVYXLFMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy(1,2,3,4-^1^3C₄)butanedioic acid
• IUPAC Traditional name: (2S)-2-hydroxy(1,2,3,4-^1^3C₄)butanedioic acid
• Synonyms: (S)-(-)-2-Hydroxysuccinic acid-13C4; L-Hydroxybutanedioic acid-13C4; L-Malic acid-13C4

Database IDs

• MDL Number: MFCD19704799
• PubChem SID: 162230817
• PubChem CID: 71309907

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 24.8752 cm^3
• Polarizability: 10.123206 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 138.02 by atom % calculation
• Linear Formula: HO213C13CH213CH(OH)13CO2H

DETAILS

Sigma Aldrich - 750484

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.