potassium 1H-indol-3-yl sulfate

• ChemBase ID: 104186
• Molecular Formular: C8H6KNO4S
• Molecular Mass: 251.30084
• Monoisotopic Mass: 250.96546036
• SMILES: [K+].[O-]S(=O)(=O)Oc1c[nH]c2c1cccc2
• Canonical SMILES: [O-]S(=O)(=O)Oc1c[nH]c2c1cccc2.[K+]
• InChI: InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1
• InChIKey: MDAWATNFDJIBBD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1H-indol-3-yl sulfate
• IUPAC Traditional name: potassium indol-3-yl sulfate; potassium ion indol-3-yl sulfate
• Synonyms: 3-Indoxyl sulfate potassium salt; Indoxyl sulfate potassium salt; Potassium 3-indoxyl sulfate; Urinary indican; 3-INDOXYL SULFATE; PotassiuM 1H-indol-3-yl sulfate; 1H-Indol-3-ol 3-(Hydrogen Sulfate) Potassium Salt; 1H-Indol-3-ol Hydrogen Sulfate (Ester) Monopotassium Salt; Indol-3-yl Potassium Sulfate; Indol-3-ol Potassium Sulfate; Indol-3-yl Sulfate Potassium Salt; Potassium Indol-3-yl Sulfate; 3-Indoxyl Sulfate Potassium Salt; 3-羟基吲哚硫酸钾盐; 3-羟基吲哚硫酸钾; 硫酸吲哚钾盐; 吲苷 钾盐

Database IDs

• CAS Number: 2642-37-7
• EC Number: 220-145-5
• MDL Number: MFCD00037931
• Beilstein Number: 3921324
• PubChem SID: 162092735; 24896049
• PubChem CID: 5177095

CALCULATED PROPERTIES

• Acid pKa: -1.8154558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0832647
• LogD (pH = 7.4): -1.0832696
• Log P: 1.2931291
• Molar Refractivity: 47.9955 cm^3
• Polarizability: 20.739975 Å^3
• Polar Surface Area: 82.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >132°C (dec.); 165 °C (dec.)(lit.); 165°C; 165°C dec.

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light; Refrigerator
• Storage Warning: Light Sensitive
• RTECS: NM3200000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: C8H6NO4SK

DETAILS

MP Biomedicals - 02155037

(Urinary indican) Potassium Salt Light yellow crystals.

Sigma Aldrich - I3875

包装
1 g in poly bottle
250 mg in poly bottle

Toronto Research Chemicals - I655100

An uremic toxin that acts as a potent endogenous agonist for the human aryl hydrocarbon receptor (AHR). Studies suggest that it is a sensitive and early biomarker of nephrotoxicity.

REFERENCES

• Jennifer, C. et al.: Biochem., 49, 393 (2010)
• Zgoda-Pols, J.R. et al.: Toxicol. Appl. Pharmacol., 255, 48 (2010)