3-[3,5-bis(trifluoromethyl)phenyl]-1-[2,4-dibromo-6-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 154812
• Molecular Formular: C16H8Br2F6N6O
• Molecular Mass: 574.0727392
• Monoisotopic Mass: 571.90305223
• SMILES: c1c(cc(cc1C(F)(F)F)NC(=O)Nc1c(cc(cc1Br)Br)c1[nH]nnn1)C(F)(F)F
• Canonical SMILES: O=C(Nc1c(Br)cc(cc1c1[nH]nnn1)Br)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)
• InChIKey: UZWJWROOLOOCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2,4-dibromo-6-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2,4-dibromo-6-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[3,5-bis(trifluoromethyl)phenyl]-N′-[2,4-dibromo-6-(1H-tetrazol-5-yl)phenyl]-urea; NS5806

Database IDs

• CAS Number: 426834-69-7
• MDL Number: MFCD18432708
• PubChem SID: 162248950
• PubChem CID: 11642685

CALCULATED PROPERTIES

• Acid pKa: 4.120239
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4952526
• LogD (pH = 7.4): 4.0893326
• Log P: 5.6924176
• Molar Refractivity: 120.608 cm^3
• Polarizability: 38.395336 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >30 mg/mL
• Apperance: white to faint yellow powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H413
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H8Br2F6N6O

DETAILS

Sigma Aldrich - N2540

Biochem/physiol Actions
NS5806 increases peak current amplitude of the potassium channel Kv4.3 (EC50 = 5.3 uM). NS5806 also slows Kv4.3 and Kv4.2 current dacay in channel complexes containing KChIP2. In ventricular cardiomycytes, NS5806 increases transient outward current and reproduces the electrocardiographic profile of Brugada syndrome.