4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol hydrate hydrochloride

• ChemBase ID: 154717
• Molecular Formular: C20H17ClFN3O2
• Molecular Mass: 385.8192832
• Monoisotopic Mass: 385.0993327
• SMILES: c1cc(ccc1c1[nH]c(c(n1)c1ccc(cc1)F)c1ccncc1)O.O.Cl
• Canonical SMILES: Oc1ccc(cc1)c1nc(c([nH]1)c1ccncc1)c1ccc(cc1)F.O.Cl
• InChI: InChI=1S/C20H14FN3O.ClH.H2O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15;;/h1-12,25H,(H,23,24);1H;1H2
• InChIKey: CZZOICWZVYZUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol hydrate hydrochloride
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol hydrate hydrochloride
• Synonyms: 4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole monohydrochloride hydrate; 4-[4-(4-Fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]phenol monohydrochloride hydrate; SB 202190 monohydrochloride hydrate

Database IDs

• CAS Number: 350228-36-3(anhydrous)
• MDL Number: MFCD17215958
• PubChem SID: 162248855
• PubChem CID: 71311953

CALCULATED PROPERTIES

• Acid pKa: 9.645799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9184663
• LogD (pH = 7.4): 4.096198
• Log P: 4.1013126
• Molar Refractivity: 103.9327 cm^3
• Polarizability: 38.711132 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥12 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H14FN3O · HCl · xH2O

DETAILS

Sigma Aldrich - S7076

Biochem/physiol Actions
SB 202190 is a highly selective, potent, and cell-permeable inhibitor of p38 MAP kinase.