sodium (2S)-2-hydroxy(2-2H)propanoate

• ChemBase ID: 135349
• Molecular Formular: C3H5NaO3
• Molecular Mass: 112.05977
• Monoisotopic Mass: 112.0136383
• SMILES: [C@H](C)(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(2-^2H)propanoate
• IUPAC Traditional name: sodium (2S)-2-hydroxy(2-^2H)propanoate
• Synonyms: (S)-2-Hydroxypropionic acid-2-d sodium salt; L-Lactic acid-2-d sodium salt; Sarcolactic acid-2-d sodium salt; Sodium L-lactate-2-d; L-Lactic-2-d1 acid sodium salt solution; Sodium L-lactate-2-d1 solution; L-乳酸-2-d1 钠盐 溶液; L-乳酸钠-2-d1 溶液

Database IDs

• MDL Number: MFCD01075459
• PubChem SID: 162229623
• PubChem CID: 71309230

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
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• 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 113.05 by atom % calculation
• Linear Formula: CH3CD(OH)CO2Na; CH3CD(OH)COONa

DETAILS

Sigma Aldrich - 693987

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 - 589217

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.