2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

• ChemBase ID: 104116
• Molecular Formular: C12H16O7
• Molecular Mass: 272.25124
• Monoisotopic Mass: 272.08960285
• SMILES: OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2
• InChIKey: BJRNKVDFDLYUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: ursin
• Synonyms: Hydroquinone β-D-glucopyranoside; 4-Hydroxyphenyl-β-D-glucopyranoside; p-Arbutin; ARBUTIN

Database IDs

• CAS Number: 497-76-7
• EC Number: 207-850-3
• PubChem SID: 162091520
• PubChem CID: 346

CALCULATED PROPERTIES

• Acid pKa: 9.820456
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.90197355
• LogD (pH = 7.4): -0.9035902
• Log P: -0.9019529
• Molar Refractivity: 62.1642 cm^3
• Polarizability: 25.27814 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: CE8863000

DETAILS

MP Biomedicals - 02154793

(Hydroquinone β-D-glucopyranoside) Crystalline Synthetic

MP Biomedicals - 05215169

MP Biomedicals Rare Chemical collection