hydrate {[(2S)-2-hydroxypropanoyl]oxy}magnesio (2S)-2-hydroxypropanoate

• ChemBase ID: 152660
• Molecular Formular: C6H12MgO7
• Molecular Mass: 220.46028
• Monoisotopic Mass: 220.04334442
• SMILES: C[C@@H](C(=O)O[Mg]OC(=O)[C@H](C)O)O.O
• Canonical SMILES: C[C@@H](C(=O)O[Mg]OC(=O)[C@@H](O)C)O.O
• InChI: InChI=1S/2C3H6O3.Mg.H2O/c2*1-2(4)3(5)6;;/h2*2,4H,1H3,(H,5,6);;1H2/q;;+2;/p-2/t2*2-;;/m00../s1
• InChIKey: IDNRWXZNRCYOPB-NVKWYWNSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(2S)-2-hydroxypropanoyl]oxy}magnesio (2S)-2-hydroxypropanoate
• IUPAC Traditional name: hydrate {[(2S)-2-hydroxypropanoyl]oxy}magnesio (2S)-2-hydroxypropanoate
• Synonyms: L-Lactic acid magnesium salt; Magnesium L-lactate hydrate; L-乳酸 镁盐; 乳酸镁 水合物

Database IDs

• CAS Number: 1220086-24-7
• Beilstein Number: 6099583
• PubChem SID: 24882368; 162246803
• PubChem CID: 71311564

CALCULATED PROPERTIES

• Acid pKa: 12.898718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5496
• LogD (pH = 7.4): -1.5496014
• Log P: -1.5496
• Molar Refractivity: 35.8244 cm^3
• Polarizability: 16.941765 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -8.5±1°, c = 2% in H2O

Safety Information

• RTECS: OD5660000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (calc. based on dry substance, KT)
• Impurities: ~2 mol/mol water
• Linear Formula: [CH3CH(OH)COO]2Mg · xH2O

DETAILS

Sigma Aldrich - 63097

Packaging
250 g in poly bottle