potassium 4-(1,2-dihydroxyethyl)-2-methoxyphenyl sulfate

• ChemBase ID: 133023
• Molecular Formular: C9H11KO7S
• Molecular Mass: 302.34274
• Monoisotopic Mass: 301.98625537
• SMILES: COc1cc(ccc1OS(=O)(=O)[O-])C(CO)O.[K+]
• Canonical SMILES: OCC(c1ccc(c(c1)OC)OS(=O)(=O)[O-])O.[K+]
• InChI: InChI=1S/C9H12O7S.K/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14;/h2-4,7,10-11H,5H2,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: XFZJWBFZLNLKNR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(1,2-dihydroxyethyl)-2-methoxyphenyl sulfate
• IUPAC Traditional name: potassium 4-(1,2-dihydroxyethyl)-2-methoxyphenyl sulfate
• Synonyms: (3-Methoxy-4-sulfonyloxyphenyl)glycol potassium salt; MHPG sulfate potassium salt; MOPEG sulfate potassium salt; 4-Hydroxy-3-methoxyphenylglycol sulfate potassium salt

Database IDs

• CAS Number: 71324-20-4
• MDL Number: MFCD00043417
• Beilstein Number: 4625651
• PubChem SID: 162227300; 24277755
• PubChem CID: 23668244

CALCULATED PROPERTIES

• Acid pKa: -2.181972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7373855
• LogD (pH = 7.4): -2.737388
• Log P: -2.3320606
• Molar Refractivity: 56.1506 cm^3
• Polarizability: 23.186794 Å^3
• Polar Surface Area: 116.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: off-white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC); ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C9H11KO7S

DETAILS

Sigma Aldrich - H8759

Biochem/physiol Actions
Norepinephrine metabolite that is often used as an index of adrenergic stimulation.

Sigma Aldrich - 69869

Other Notes
Synthetic norepinephrine metabolite1