[(2-hydroxy-2-phenylacetyl)oxy]magnesio 2-hydroxy-2-phenylacetate

• ChemBase ID: 132223
• Molecular Formular: C16H14MgO6
• Molecular Mass: 326.58376
• Monoisotopic Mass: 326.06407987
• SMILES: c1ccc(cc1)C(C(=O)O[Mg]OC(=O)C(c1ccccc1)O)O
• Canonical SMILES: OC(c1ccccc1)C(=O)O[Mg]OC(=O)C(c1ccccc1)O
• InChI: InChI=1S/2C8H8O3.Mg/c2*9-7(8(10)11)6-4-2-1-3-5-6;/h2*1-5,7,9H,(H,10,11);/q;;+2/p-2
• InChIKey: RPONRISSUINNRF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-hydroxy-2-phenylacetyl)oxy]magnesio 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: [(2-hydroxy-2-phenylacetyl)oxy]magnesio 2-hydroxy-2-phenylacetate
• Synonyms: ±-α-Hydroxyphenylacetic acid; DL-Mandelic acid hemimagnesium salt; DL-扁桃酸 半镁盐

Database IDs

• CAS Number: 552-84-1
• MDL Number: MFCD00067247
• PubChem SID: 162226500
• PubChem CID: 71308533

CALCULATED PROPERTIES

• Acid pKa: 11.891886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3185998
• LogD (pH = 7.4): 1.318586
• Log P: 1.3186
• Molar Refractivity: 75.5524 cm^3
• Polarizability: 32.182514 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~95%