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

• ChemBase ID: 131891
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: c1ccc(c(c1)[N+](=O)[O-])OC1C(C(C(CO1)O)O)O
• Canonical SMILES: OC1COC(C(C1O)O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO7/c13-7-5-18-11(10(15)9(7)14)19-8-4-2-1-3-6(8)12(16)17/h1-4,7,9-11,13-15H,5H2
• InChIKey: YPQCLGUTGDQYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10238-27-4
• EC Number: 233-571-1
• MDL Number: MFCD00047515
• PubChem SID: 162226168
• PubChem CID: 4376097

CALCULATED PROPERTIES

• Acid pKa: 12.234906
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.028068548
• LogD (pH = 7.4): -0.028074812
• Log P: -0.028068468
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 24.142715 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - N3629

Substrates
Chromogenic substrate for β-xylosidase.