(E)-N'-hydroxy-4-phenyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboximidamide

• ChemBase ID: 300298
• Molecular Formular: C15H12N4OS
• Molecular Mass: 296.34698
• Monoisotopic Mass: 296.07318202
• SMILES: c1ccc(cc1)c1c(sc(n1)c1ccccn1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1sc(nc1c1ccccc1)c1ccccn1)/N
• InChI: InChI=1S/C15H12N4OS/c16-14(19-20)13-12(10-6-2-1-3-7-10)18-15(21-13)11-8-4-5-9-17-11/h1-9,20H,(H2,16,19)
• InChIKey: NGPATOBOPBULJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-phenyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-phenyl-2-(pyridin-2-yl)-1,3-thiazole-5-carboximidamide
• Synonyms: 4-Phenyl-2-(2-pyridyl)thiazole-5-carboxamidoxime

Database IDs

• MDL Number: MFCD22988981

CALCULATED PROPERTIES

• Acid pKa: 9.671663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9077158
• LogD (pH = 7.4): 2.9054806
• Log P: 2.9077885
• Molar Refractivity: 91.4096 cm^3
• Polarizability: 32.844666 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%