(Z)-N'-hydroxy-2-(morpholin-4-yl)-2-phenylethenimidamide

• ChemBase ID: 54186
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(C(/C(=N/O)/N)N2CCOCC2)ccccc1
• Canonical SMILES: O/N=C(/C(c1ccccc1)N1CCOCC1)\N
• InChI: InChI=1S/C12H17N3O2/c13-12(14-16)11(10-4-2-1-3-5-10)15-6-8-17-9-7-15/h1-5,11,16H,6-9H2,(H2,13,14)
• InChIKey: AQRTZFFNNHGAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(morpholin-4-yl)-2-phenylethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(morpholin-4-yl)-2-phenylethenimidamide
• Synonyms: N-Hydroxy-2-morpholin-4-yl-2-phenyl-acetamidine

Database IDs

• MDL Number: MFCD11052466
• PubChem SID: 162058949
• PubChem CID: 50998909

CALCULATED PROPERTIES

• Acid pKa: 10.092719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75923073
• LogD (pH = 7.4): 0.5272434
• Log P: 0.64578557
• Molar Refractivity: 65.2711 cm^3
• Polarizability: 25.4205 Å^3
• Polar Surface Area: 71.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+