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

• ChemBase ID: 114676
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1(nc2c([nH]1)cccc2)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cc1nc2c([nH]1)cccc2)\N
• InChI: InChI=1S/C9H10N4O/c10-8(13-14)5-9-11-6-3-1-2-4-7(6)12-9/h1-4,14H,5H2,(H2,10,13)(H,11,12)
• InChIKey: WKGKAABDZKCWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(1H-1,3-benzodiazol-2-yl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(1H-1,3-benzodiazol-2-yl)-N'-hydroxyethenimidamide
• Synonyms: (1Z)-2-(1H-benzimidazol-2-yl)-N'-hydroxyethanimidamide; (Z)-2-(1H-benzo[d]imidazol-2-yl)-N'-hydroxyacetimidamide

Database IDs

• CAS Number: 4404-32-4
• MDL Number: MFCD00603517; MFCD06014273
• PubChem SID: 162099634
• PubChem CID: 9600951

CALCULATED PROPERTIES

• Acid pKa: 10.682028
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3123772
• LogD (pH = 7.4): 0.53077704
• Log P: 0.534501
• Molar Refractivity: 51.5193 cm^3
• Polarizability: 20.877617 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 140°C
• Partition Coefficient: 0.969
• Hydrophobicity(logP): 0.78

Product Information

• Purity: 95%; 95+%