dipotassium 4-nitro-2-(sulfonatooxy)benzen-1-olate

• ChemBase ID: 102529
• Molecular Formular: C6H3K2NO7S
• Molecular Mass: 311.35212
• Monoisotopic Mass: 310.8904358
• SMILES: [K+].[K+].[O-]c1c(OS(=O)(=O)[O-])cc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-]c1ccc(cc1OS(=O)(=O)[O-])[N+](=O)[O-].[K+].[K+]
• InChI: InChI=1S/C6H5NO7S.2K/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,11,12,13);;/q;2*+1/p-2
• InChIKey: CKWWBDCAYRJAJB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 4-nitro-2-(sulfonatooxy)benzen-1-olate
• IUPAC Traditional name: dipotassium ion 4-nitro-2-(sulfonatooxy)benzenolate; dipotassium 4-nitro-2-(sulfonatooxy)benzenolate
• Synonyms: 4-Nitrocatechol sulfate dipotassium salt; 2-Hydroxy-5-nitrophenyl sulfate; p-Nitrocatechol sulfate dipotassium salt; 2-HYDROXY-5-NITROPHENYL SULFATE DIPOTASSIUM SALT; 4-Nitrocatechol sulfate dipotassium salt; 2-羟基-5-硝基苯硫酸盐 二钾盐 一水合物; 2-羟基-5-硝基苯硫酸盐; 4-硝基儿茶酚硫酸盐 二钾盐

Database IDs

• CAS Number: 14528-64-4
• EC Number: 238-550-0
• MDL Number: MFCD00007465
• Beilstein Number: 3805018
• PubChem SID: 162088673; 24897816
• PubChem CID: 16219779

CALCULATED PROPERTIES

• Acid pKa: -3.001355
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8978543
• LogD (pH = 7.4): -1.0446646
• Log P: 1.480786
• Molar Refractivity: 56.7649 cm^3
• Polarizability: 18.150858 Å^3
• Polar Surface Area: 135.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02102021

Dipotassium Salt
Yellow crystals
Chromogenic substrate for sulfatase

Sigma Aldrich - N7251

包装
1, 5 g in glass bottle
100, 500 mg in glass bottle
Substrates
Chromogenic sulfatase substrate.