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

• ChemBase ID: 118683
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(cnc2c1cccc2)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cn1cnc2c1cccc2)\N
• InChI: InChI=1S/C9H10N4O/c10-9(12-14)5-13-6-11-7-3-1-2-4-8(7)13/h1-4,6,14H,5H2,(H2,10,12)
• InChIKey: FCDQRWUPXDEQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(1H-1,3-benzodiazol-1-yl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(1,3-benzodiazol-1-yl)-N'-hydroxyethenimidamide
• Synonyms: 2-Benzoimidazol-1-yl-N-hydroxy-acetamidine; (1Z)-2-(1H-benzimidazol-1-yl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD08143978
• PubChem SID: 162098098
• PubChem CID: 16451085

CALCULATED PROPERTIES

• Acid pKa: 10.367076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06895813
• LogD (pH = 7.4): 0.21467534
• Log P: 0.22086722
• Molar Refractivity: 51.7158 cm^3
• Polarizability: 20.878033 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.065
• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%; 95+%