sodium (2S)-2-hydroxy(1-13C)propanoate

• ChemBase ID: 139486
• Molecular Formular: C3H5NaO3
• Molecular Mass: 113.05242484
• Monoisotopic Mass: 113.01699314
• SMILES: C[C@@H]([13C](=O)[O-])O.[Na+]
• Canonical SMILES: [O-][13C](=O)[C@@H](O)C.[Na+]
• InChI: InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m0./s1/i3+1
• InChIKey: NGSFWBMYFKHRBD-FWGDTYFGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-hydroxy(1-^1^3C)propanoate
• IUPAC Traditional name: sodium (2S)-2-hydroxy(1-^1^3C)propanoate
• Synonyms: L-Lactic acid-1-13C, sodium salt solution; Sodium L-lactate-1-13C solution; L-乳酸-1-13C 钠盐溶液; L-乳酸钠-1-13C 溶液

Database IDs

• CAS Number: 81273-81-6
• MDL Number: MFCD00084065
• PubChem SID: 24881928; 162233734
• PubChem CID: 23697330

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 29.6769 cm^3
• Polarizability: 7.4274864 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)
• Optical Rotation: [α]25/D -12°, c = 1 in H2O
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Concentration: 45-55 % (w/w) in H2O
• Isotopic Purity: 99 atom % 13C
• Description: Packaged as gram of solution, 45-55%(w/w)
• Mol. Weight: mol wt 113.05 by atom % calculation
• Linear Formula: CH3CH(OH)13CO2Na

DETAILS

Sigma Aldrich - 606022

Packaging
1 g in glass bottle
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.