(Z)-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N'-hydroxyethenimidamide

• ChemBase ID: 257976
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C/C(=N/O)/N
• Canonical SMILES: Cc1cc2c(cc1C)ncn2C/C(=N/O)/N
• InChI: InChI=1S/C11H14N4O/c1-7-3-9-10(4-8(7)2)15(6-13-9)5-11(12)14-16/h3-4,6,16H,5H2,1-2H3,(H2,12,14)
• InChIKey: LORNSYVIZLNMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(5,6-dimethyl-1,3-benzodiazol-1-yl)-N'-hydroxyethenimidamide
• Synonyms: (1Z)-2-(5,6-dimethyl-1H-benzimidazol-1-yl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD08436508
• PubChem SID: 164313886
• PubChem CID: 17010606

CALCULATED PROPERTIES

• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.497519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6563511
• LogD (pH = 7.4): 1.2238837
• Log P: 1.24771
• Molar Refractivity: 61.7982 cm^3
• Polarizability: 24.404312 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%