1-[(E)-2-[4-nitro(2H4)phenyl]diazen-1-yl]naphthalen-2-ol

• ChemBase ID: 176233
• Molecular Formular: C16H11N3O3
• Molecular Mass: 293.27684
• Monoisotopic Mass: 293.08004123
• SMILES: c1c(c(c2c(c1)cccc2)/N=N/c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2
• InChI: InChI=1S/C16H11N3O3/c20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22/h1-10,20H/b18-17+
• InChIKey: WOTPFVNWMLFMFW-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-[4-nitro(^2H₄)phenyl]diazen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(E)-2-[4-nitro(^2H₄)phenyl]diazen-1-yl]naphthalen-2-ol
• Synonyms: 1-(4-Nitrophenylazo)-2-naphthol-d4; Britelite Toner RP 9-d4; Label Red-d4; Para Nitraniline Red-d4; Pigment Red Zh-d4; Tolyl Red D-d4; Tertropigment Red PAB-d4; p-Nitraniline Red-d4; Para Red-d4

Database IDs

• CAS Number: 1185235-75-9
• PubChem SID: 164232143
• PubChem CID: 71751467

CALCULATED PROPERTIES

• Acid pKa: 11.3353815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0050344
• LogD (pH = 7.4): 5.0049853
• Log P: 5.005035
• Molar Refractivity: 86.1328 cm^3
• Polarizability: 31.557858 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Red Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P191977

A biological stain.

REFERENCES

• Mazzotti, F., et al.: J. Agric. Food Chem., 56, 63 (2008)
• Ferrer A., et al.: Anal. Bioanal. Chem., 397, 93 (2008)