potassium ol

• ChemBase ID: 91946
• Molecular Formular: C14H16KN2O4
• Molecular Mass: 315.38614
• Monoisotopic Mass: 315.07471368
• SMILES: [N+]1(=C(c2ccc(cc2)C(=O)[O-])N([O])C(C1(C)C)(C)C)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)C1=[N+]([O-])C(C(N1[O])(C)C)(C)C.[K+]
• InChI: InChI=1S/C14H17N2O4.K/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18;/h5-8H,1-4H3,(H,17,18);/q;+1/p-1
• InChIKey: VYEUQMVIGXFZQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium ol
• IUPAC Traditional name: potassium ion ump 5'-end residue; potassium tyrosine(.)
• Synonyms: 2-(4-Carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethylimidazoline-3-oxide-1-oxyl, potassium salt; Carboxy-ptio, potassium salt; 2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide potassium salt; 2-(4-Carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethyl-1H-imidazol-1-yloxy-3-oxide potassium salt; Carboxy-PTIO potassium salt

Database IDs

• CAS Number: 148819-94-7
• MDL Number: MFCD00216153
• PubChem SID: 162078644; 24892474
• PubChem CID: 2733502

CALCULATED PROPERTIES

• Acid pKa: 3.8394244
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2651691
• LogD (pH = 7.4): -1.3145313
• Log P: 1.9293051
• Molar Refractivity: 85.3252 cm^3
• Polarizability: 27.391283 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; H2O: >20 mg/mL; methanol: soluble
• Apperance: blue solid

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

DETAILS

Apollo Scientific Ltd - OR8125T

A water soluble, stable free radical that reacts stoichiometrically with NO.

Sigma Aldrich - C221

Biochem/physiol Actions
Reacts with nitric oxide to form carboxy-PTI derivatives which in turn inhibits nitric oxide synthase.