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

• ChemBase ID: 106093
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: OC1COC(Oc2ccc(cc2)[N+](=O)[O-])C(O)C1O
• Canonical SMILES: OC1C(OCC(C1O)O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2
• InChIKey: MLJYKRYCCUGBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(4-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl β-L-arabinopyranoside; P-NITROPHENYL-β-D-XYLOPYRANOSIDE; 4-Nitrophenyl α-D-xylopyranoside; 4-Nitrophenyl α-L-arabinopyranoside

Database IDs

• CAS Number: 2001-96-9; 1223-07-0; 72732-54-8; 10238-28-5
• EC Number: 233-572-7; 217-897-1
• MDL Number: MFCD00151486; MFCD00067649; MFCD00069787
• PubChem SID: 162092901; 24897649; 24897430; 24897536
• PubChem CID: 340484

CALCULATED PROPERTIES

• Acid pKa: 12.235022
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.028068548
• LogD (pH = 7.4): -0.02807481
• Log P: -0.028068468
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 24.139444 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• 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): C11H13NO7

DETAILS

Sigma Aldrich - N1895

Substrates
Chromogenic substrate for α-xylosidase