3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid

• ChemBase ID: 131431
• Molecular Formular: C12H13NO9
• Molecular Mass: 315.23292
• Monoisotopic Mass: 315.059031
• SMILES: c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)C(=O)O)O)O)O
• Canonical SMILES: OC(=O)C1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O)O
• InChI: InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)
• InChIKey: QSUILVWOWLUOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
• IUPAC Traditional name: 3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
• Synonyms: p-Nitrophenyl β-D-galacto-pyran-osid-uronic acid; 4-Nitrophenyl β-D-galact-uronide

Database IDs

• CAS Number: 39031-76-0
• MDL Number: MFCD00069835
• PubChem SID: 162225709; 24897689
• PubChem CID: 3291162

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7867358
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.9905224
• LogD (pH = 7.4): -3.833205
• Log P: -0.33812886
• Molar Refractivity: 67.3754 cm^3
• Polarizability: 26.670088 Å^3
• Polar Surface Area: 162.27 Å^2

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