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

• ChemBase ID: 136169
• Molecular Formular: C3H6O3
• Molecular Mass: 91.07059484
• Monoisotopic Mass: 91.03504889
• SMILES: C[C@@H]([13C](=O)O)O
• Canonical SMILES: O[13C](=O)[C@@H](O)C
• InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/i3+1
• InChIKey: JVTAAEKCZFNVCJ-NSQKCYGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy(1-^1^3C)propanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy(1-^1^3C)propanoic acid
• Synonyms: L-Lactic acid-1-13C solution; (S)-2-Hydroxypropionic acid-1-13C; Sarcolactic acid-1-13C; L-Lactic acid-1-13C; L-乳酸-1-13C 溶液

Database IDs

• MDL Number: MFCD08702847
• PubChem SID: 162230440
• PubChem CID: 16217546

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 18.8398 cm^3
• Polarizability: 7.546188 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]25/D -8.5°, c = 1 in H2O
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/38; 38-41
• Safety Statements: 26-39; 36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H315-H318; H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338; P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Concentration: 85 % (w/w) in H2O
• Isotopic Purity: 99 atom % 13C
• Description: Packaged as gram of solution
• Mol. Weight: mol wt 90.06 by atom % calculation; mol wt 91.06 by atom % calculation
• Linear Formula: CH3CH(OH)13CO2H

DETAILS

Sigma Aldrich - 738778

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.

Sigma Aldrich - 606057

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.