(E)-N'-hydroxy-2-{3-[(E)-N'-hydroxycarbamimidoyl]phenyl}-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase ID: 298045
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: c1cc(cc(c1)/C(=N\O)/N)c1[nH]c2cc(ccc2n1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cccc(c1)c1[nH]c2c(n1)ccc(c2)/C(=N\O)/N)/N
• InChI: InChI=1S/C15H14N6O2/c16-13(20-22)8-2-1-3-10(6-8)15-18-11-5-4-9(14(17)21-23)7-12(11)19-15/h1-7,22-23H,(H2,16,20)(H2,17,21)(H,18,19)
• InChIKey: KXTHKUXQYDDRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-{3-[(E)-N'-hydroxycarbamimidoyl]phenyl}-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-{3-[(E)-N'-hydroxycarbamimidoyl]phenyl}-3H-1,3-benzodiazole-5-carboximidamide
• Synonyms: 2-[3-(N-Hydroxycarbamimidoyl)phenyl]benzimidazole-6-carboxamidoxime; 3-(6-Amidoximo-2-benzimidazolyl)benzamidoxime; 3-(6-甲胺肟-2-苯并咪唑)苄胺肟

Database IDs

• MDL Number: MFCD16660847
• PubChem SID: 180683576
• PubChem CID: 73995319

CALCULATED PROPERTIES

• Acid pKa: 9.232164
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.9147673
• LogD (pH = 7.4): 1.1092203
• Log P: 1.1188477
• Molar Refractivity: 96.1145 cm^3
• Polarizability: 33.67088 Å^3
• Polar Surface Area: 145.9 Å^2
• Rotatable Bonds: 3
• 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%