(4E)-4-[2-(2-nitrophenyl)hydrazin-1-ylidene]pentane-1,2,3,5-tetrol

• ChemBase ID: 131966
• Molecular Formular: C11H15N3O6
• Molecular Mass: 285.2533
• Monoisotopic Mass: 285.09608522
• SMILES: c1ccc(c(c1)N/N=C(\CO)/C(C(CO)O)O)[N+](=O)[O-]
• Canonical SMILES: OCC(C(/C(=N/Nc1ccccc1[N+](=O)[O-])/CO)O)O
• InChI: InChI=1S/C11H15N3O6/c15-5-8(11(18)10(17)6-16)13-12-7-3-1-2-4-9(7)14(19)20/h1-4,10-12,15-18H,5-6H2/b13-8+
• InChIKey: BXKCHSGKQBDYBI-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[2-(2-nitrophenyl)hydrazin-1-ylidene]pentane-1,2,3,5-tetrol
• IUPAC Traditional name: (4E)-4-[2-(2-nitrophenyl)hydrazin-1-ylidene]pentane-1,2,3,5-tetrol
• Synonyms: D-Ribulose o-nitrophenylhydrazone

Database IDs

• CAS Number: 6155-41-5
• MDL Number: MFCD00135011
• PubChem SID: 24899413; 162226243
• PubChem CID: 16219938

CALCULATED PROPERTIES

• Acid pKa: 11.522026
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.06783204
• LogD (pH = 7.4): 0.06798508
• Log P: 0.06815183
• Molar Refractivity: 70.6617 cm^3
• Polarizability: 25.95248 Å^3
• Polar Surface Area: 151.13 Å^2
• Rotatable Bonds: 7
• 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

DETAILS

Sigma Aldrich - R9375

包装
Instructions for isolating D-ribulose for use as a chromatographic standard accompany each package.