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

• ChemBase ID: 131712
• Molecular Formular: C12H15NO7
• Molecular Mass: 285.25
• Monoisotopic Mass: 285.08485183
• SMILES: CC1C(C(C(C(O1)Oc1ccc(cc1)[N+](=O)[O-])O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3
• InChIKey: YILIDCGSXCGACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: 2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: p-Nitrophenyl 6-deoxy-α-L-mannopyranoside; 4-Nitrophenyl α-L-rhamnopyranoside; 4-Nitrophenyl β-L-fuco-pyran-oside

Database IDs

• CAS Number: 22153-71-5; 18918-31-5
• EC Number: 244-808-3
• MDL Number: MFCD00063699; MFCD00069788
• PubChem SID: 162225989; 24897838
• PubChem CID: 3388422

CALCULATED PROPERTIES

• Acid pKa: 12.213623
• 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: 25.951265 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H15NO7

DETAILS

Sigma Aldrich - N3513

Substrates
Chromogenic substrate for naringinase.