N'-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanimidamide

• ChemBase ID: 275753
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(scc1c1ccc(cc1)C)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cc1scc(n1)c1ccc(cc1)C)\N
• InChI: InChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)10-7-17-12(14-10)6-11(13)15-16/h2-5,7,16H,6H2,1H3,(H2,13,15)
• InChIKey: VILNYAGCDWFDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanimidamide
• Synonyms: N'-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanimidamide

Database IDs

• MDL Number: MFCD07276882
• PubChem SID: 164331663
• PubChem CID: 9660824

CALCULATED PROPERTIES

• Acid pKa: 10.554113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.424971
• LogD (pH = 7.4): 2.4528127
• Log P: 2.4535327
• Molar Refractivity: 67.6226 cm^3
• Polarizability: 27.046978 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%