1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 134269
• Molecular Formular: C15H8F6N2O2
• Molecular Mass: 362.2266392
• Monoisotopic Mass: 362.04899683
• SMILES: c1cc2c(cc1C(F)(F)F)[nH]c(=O)n2c1cc(ccc1O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
• InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one; NS 1619

Database IDs

• CAS Number: 153587-01-0
• MDL Number: MFCD00928190
• PubChem SID: 24277860; 162228546
• PubChem CID: 4552

CALCULATED PROPERTIES

• Acid pKa: 8.307408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2998276
• LogD (pH = 7.4): 4.2502017
• Log P: 4.300499
• Molar Refractivity: 76.8166 cm^3
• Polarizability: 26.644459 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble5.2 mg/mL; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble0.47 mg/mL; DMSO: soluble5.3 mg/mL; ethanol: soluble26.6 mg/mL; H2O: insoluble
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: mouse ... Kcnma1(16531)rat ... Kcnma1(83731)

DETAILS

Sigma Aldrich - N170

Biochem/physiol Actions
Selective large conductance Ca2+-activated K+-channel activator.
Caution
Photosensitive
Legal Information
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