(Z)-N'-hydroxy-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethenimidamide

• ChemBase ID: 300057
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1cc(ccc1c1csc(n1)C/C(=N/O)/N)O
• Canonical SMILES: O/N=C(/Cc1scc(n1)c1ccc(cc1)O)\N
• InChI: InChI=1S/C11H11N3O2S/c12-10(14-16)5-11-13-9(6-17-11)7-1-3-8(15)4-2-7/h1-4,6,15-16H,5H2,(H2,12,14)
• InChIKey: KCQAPKIMUQSGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethenimidamide
• Synonyms: 4-(4-Hydroxyphenyl)thiazole-2-acetamidoxime

Database IDs

• MDL Number: MFCD22989357

CALCULATED PROPERTIES

• Acid pKa: 9.414356
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6079075
• LogD (pH = 7.4): 1.6319487
• Log P: 1.636546
• Molar Refractivity: 64.5623 cm^3
• Polarizability: 25.894203 Å^3
• Polar Surface Area: 91.73 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%