(NE,Z)-N-[(4-iodophenyl)imino]-N'-[(4-nitrophenyl)amino]benzene-1-carboximidamide

• ChemBase ID: 133337
• Molecular Formular: C19H14IN5O2
• Molecular Mass: 471.25123
• Monoisotopic Mass: 471.01922271
• SMILES: c1ccc(cc1)/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/N=N/c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)/N=N/C(=N\Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1
• InChI: InChI=1S/C19H14IN5O2/c20-15-6-8-16(9-7-15)21-23-19(14-4-2-1-3-5-14)24-22-17-10-12-18(13-11-17)25(26)27/h1-13,22H/b23-21+,24-19-
• InChIKey: FVFWUNAWQMROIF-ODHVPASWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE,Z)-N-[(4-iodophenyl)imino]-N'-[(4-nitrophenyl)amino]benzene-1-carboximidamide
• IUPAC Traditional name: (NE,Z)-N-[(4-iodophenyl)imino]-N'-[(4-nitrophenyl)amino]benzene-1-carboximidamide
• Synonyms: 1-(4-Iodophenyl)-5-(4-nitrophenyl)-3-phenylformazan; INT-Formazan; Iodonitrotetrazolium formazan; Iodonitrotetrazolium violet-formazan

Database IDs

• CAS Number: 7781-49-9
• EC Number: 231-950-6
• MDL Number: MFCD00007300
• Beilstein Number: 1829738
• PubChem SID: 24896114; 162227614
• PubChem CID: 5485654

CALCULATED PROPERTIES

• Acid pKa: 12.045943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.4510293
• LogD (pH = 7.4): 6.4918723
• Log P: 6.504388
• Molar Refractivity: 116.3498 cm^3
• Polarizability: 41.816914 Å^3
• Polar Surface Area: 94.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: brown crystalline

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 22-24/25-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

DETAILS

Sigma Aldrich - I7375

包装
1, 5 g in glass bottle