2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol

• ChemBase ID: 130989
• Molecular Formular: C12H15NO7
• Molecular Mass: 285.25
• Monoisotopic Mass: 285.08485183
• SMILES: CC1C(C(C(C(O1)Oc1ccccc1[N+](=O)[O-])O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3
• InChIKey: SWRPIVXPHLYETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: 2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: 2-Nitrophenyl β-D-fucopyranoside

Database IDs

• CAS Number: 1154-94-5
• MDL Number: MFCD00057511
• PubChem SID: 24897632; 162225267
• PubChem CID: 4597

CALCULATED PROPERTIES

• Acid pKa: 12.213513
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.38850647
• LogD (pH = 7.4): 0.3884999
• Log P: 0.38850656
• Molar Refractivity: 65.9643 cm^3
• Polarizability: 25.954567 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (TLC)