sodium (2S)-2-hydroxy(3,3,3-2H3)propanoate

• ChemBase ID: 139734
• Molecular Formular: C3H5NaO3
• Molecular Mass: 112.05977
• Monoisotopic Mass: 112.0136383
• SMILES: C[C@@H](C(=O)[O-])O.[Na+]
• Canonical SMILES: [O-]C(=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
• InChIKey: NGSFWBMYFKHRBD-DKWTVANSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-hydroxy(3,3,3-^2H₃)propanoate
• IUPAC Traditional name: sodium (2S)-2-hydroxy(3,3,3-^2H₃)propanoate
• Synonyms: L-Lactic-3,3,3-d3 acid sodium salt solution; Sodium L-lactate-3,3,3-d3 solution; L-乳酸-3,3,3-d3 钠盐 溶液; L-乳酸钠-3,3,3-d3 溶液

Database IDs

• MDL Number: MFCD00084178
• PubChem SID: 162233982
• PubChem CID: 71310297

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+3

Safety Information

• German water hazard class: 3

Product Information

• Concentration: 45-55 % (w/w) in H2O
• Isotopic Purity: 98 atom % D
• Description: Packaged as gram of solution, 45-55% (w/w)
• Mol. Weight: mol wt 115.02 by atom % calculation
• Linear Formula: CD3CH(OH)CO2Na

DETAILS

Sigma Aldrich - 616702

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.