(2S)-2-hydroxy(1-13C)butanedioic acid

• ChemBase ID: 136042
• Molecular Formular: C4H6O5
• Molecular Mass: 135.08009484
• Monoisotopic Mass: 135.02487813
• SMILES: C([C@@H]([13C](=O)O)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@@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/i4+1
• InChIKey: BJEPYKJPYRNKOW-GZPBOPPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy(1-^1^3C)butanedioic acid
• IUPAC Traditional name: (2S)-2-hydroxy(1-^1^3C)butanedioic acid
• Synonyms: L-Hydroxybutanedioic acid-1-13C; L-Malic acid-1-13C; L-苹果酸-1-13C; L-羟基丁二酸-1-13C

Database IDs

• CAS Number: 180991-05-3
• PubChem SID: 162230313
• PubChem CID: 71309560

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
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.07 by atom % calculation
• Linear Formula: HO213CCH(OH)CH2CO2H

DETAILS

Sigma Aldrich - 703621

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.