sodium (2S)-2-hydroxy(1,2,3-13C3)propanoate

• ChemBase ID: 136130
• Molecular Formular: C3H5NaO3
• Molecular Mass: 115.03773451
• Monoisotopic Mass: 115.02370282
• SMILES: [13CH3][13C@@H]([13C](=O)[O-])O.[Na+]
• Canonical SMILES: [O-][13C](=O)[13C@@H](O)[13CH3].[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/i1+1,2+1,3+1
• InChIKey: NGSFWBMYFKHRBD-USULVYIHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-hydroxy(1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: sodium (2S)-2-hydroxy(1,2,3-^1^3C₃)propanoate
• Synonyms: L-Lactic acid-13C3 sodium salt solution; Sodium L-lactate-13C3 solution; L-乳酸-13C3 钠盐 溶液; L-乳酸钠-13C3 溶液

Database IDs

• CAS Number: 201595-71-3
• MDL Number: MFCD00084069
• PubChem SID: 24872149; 162230401
• PubChem CID: 23696276

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: 1

Product Information

• Concentration: 45-55 % (w/w) in H2O
• Isotopic Purity: 99 atom % 13C
• Description: Packaged as gram of solution 45-55%(w/w); Packaged as gram of solution, 45-55%(w/w)
• Mol. Weight: mol wt 115.01 by atom % calculation
• Linear Formula: 13CH313CH(OH)13CO2Na

DETAILS

Sigma Aldrich - 485926

Packaging
500 mg 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.

Sigma Aldrich - 660817

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.