(E)-N'-hydroxy-4-(6-methyl-1H-1,3-benzodiazol-2-yl)benzene-1-carboximidamide

• ChemBase ID: 298069
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: Cc1ccc2c(c1)[nH]c(n2)c1ccc(cc1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)c1nc2c([nH]1)cc(cc2)C)/N
• InChI: InChI=1S/C15H14N4O/c1-9-2-7-12-13(8-9)18-15(17-12)11-5-3-10(4-6-11)14(16)19-20/h2-8,20H,1H3,(H2,16,19)(H,17,18)
• InChIKey: AFQXAUSVHHHSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-(6-methyl-1H-1,3-benzodiazol-2-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-(5-methyl-3H-1,3-benzodiazol-2-yl)benzene-1-carboximidamide
• Synonyms: 4-(6-Methyl-2-benzimidazolyl)benzamidoxime; 4-(6-甲基-2-苯并咪唑基)苄胺肟

Database IDs

• MDL Number: MFCD16658868
• PubChem SID: 180683600
• PubChem CID: 73995333

CALCULATED PROPERTIES

• Acid pKa: 9.685226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4364142
• LogD (pH = 7.4): 2.7081053
• Log P: 2.7149823
• Molar Refractivity: 88.1335 cm^3
• Polarizability: 31.086689 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%