1-[(2-chlorophenyl)diphenylmethyl]-1H-pyrazole

• ChemBase ID: 154987
• Molecular Formular: C22H17ClN2
• Molecular Mass: 344.83678
• Monoisotopic Mass: 344.10802623
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1Cl)n1cccn1
• Canonical SMILES: Clc1ccccc1C(n1cccn1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H
• InChIKey: KBFUQFVFYYBHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)diphenylmethyl]-1H-pyrazole
• IUPAC Traditional name: tram-34
• Synonyms: 1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole; TRAM-34; 1-(2-Chlorophenyl)diphenyl)methyl]-1H-pyrazole; TRAM-34; 1-((2-Chlorophenyl)diphenylmethyl)-1H-pyrazole

Database IDs

• CAS Number: 289905-88-0
• MDL Number: MFCD09842562
• PubChem SID: 162249125
• PubChem CID: 656734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1620193
• LogD (pH = 7.4): 6.1621046
• Log P: 6.1621056
• Molar Refractivity: 114.8164 cm^3
• Polarizability: 39.56437 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO: soluble2 mg/mL; Ethyl acetate; H2O: insoluble; Methanol.
• Apperance: off-white solid; Yellow Solid
• Melting Point: 145-147°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Potassium Channel

Product Information

• Purity: ≥98% (HPLC); 95+%
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C22H17ClN2

DETAILS

Sigma Aldrich - T6700

Biochem/physiol Actions
TRAM-34 is a potent inhibitor of the intermediate-conductance Ca2+-activated K+ channel.

Toronto Research Chemicals - T705100

TRAM-34 blocks intermediate conductance calcium-activated potassium channel IKCa1 with a Kd of 20nM and exhibits exquisite selectivity for the channel. Clotrimazole impurity.

REFERENCES

• Wulff, H., et al.: J. of Biological Chemistry, 276, 34, 32040 (2001)