(Z)-N-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidene]hydroxylamine hydrochloride

• ChemBase ID: 257373
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: n1c(c([nH]c1c1ccccc1)C)/C(=N\O)/C.Cl
• Canonical SMILES: O/N=C(\c1nc([nH]c1C)c1ccccc1)/C.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c1-8-11(9(2)15-16)14-12(13-8)10-6-4-3-5-7-10;/h3-7,16H,1-2H3,(H,13,14);1H/b15-9-
• InChIKey: DGXJNWLANWDENP-SOCRLDLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: (Z)-N-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethylidene]hydroxylamine hydrochloride
• Synonyms: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanone oxime hydrochloride

Database IDs

• MDL Number: MFCD11505407
• PubChem SID: 164313283
• PubChem CID: 42959081

CALCULATED PROPERTIES

• Acid pKa: 9.801582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7319716
• LogD (pH = 7.4): 1.8940727
• Log P: 2.032085
• Molar Refractivity: 73.1166 cm^3
• Polarizability: 24.267445 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%