(Z)-N'-hydroxy-2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethenimidamide

• ChemBase ID: 124634
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: c1(nc2c(n1C)cccc2)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cc1nc2c(n1C)cccc2)\N
• InChI: InChI=1S/C10H12N4O/c1-14-8-5-3-2-4-7(8)12-10(14)6-9(11)13-15/h2-5,15H,6H2,1H3,(H2,11,13)
• InChIKey: TWKGFTUFKKKXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(1-methyl-1,3-benzodiazol-2-yl)ethenimidamide
• Synonyms: (1Z)-N'-hydroxy-2-(1-methyl-1H-benzimidazol-2-yl)ethanimidamide; (Z)-N'-hydroxy-2-(1-methyl-1H-benzo[d]imidazol-2-yl)acetimidamide

Database IDs

• MDL Number: MFCD06655371
• PubChem SID: 162218987
• PubChem CID: 9687045

CALCULATED PROPERTIES

• Acid pKa: 10.780017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57938665
• LogD (pH = 7.4): 0.7553172
• Log P: 0.7581771
• Molar Refractivity: 56.416 cm^3
• Polarizability: 22.639217 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 0.796

Product Information

• Purity: 95%