3-(diethylamino)-7-[2-(4-hydroxyphenyl)diazen-1-yl]-5-phenyl-5λ5,10-phenazin-5-ylium chloride

• ChemBase ID: 109923
• Molecular Formular: C28H26ClN5O
• Molecular Mass: 483.99194
• Monoisotopic Mass: 483.18258816
• SMILES: [Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](c3ccccc3)c2c1)/N=N/c1ccc(O)cc1
• Canonical SMILES: CCN(c1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)/N=N/c1ccc(cc1)O)CC.[Cl-]
• InChI: InChI=1S/C28H25N5O.ClH/c1-3-32(4-2)23-13-17-26-28(19-23)33(22-8-6-5-7-9-22)27-18-21(12-16-25(27)29-26)31-30-20-10-14-24(34)15-11-20;/h5-19H,3-4H2,1-2H3;1H
• InChIKey: VJDDAARZIFHSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-7-[2-(4-hydroxyphenyl)diazen-1-yl]-5-phenyl-5λ^5,10-phenazin-5-ylium chloride
• IUPAC Traditional name: 3-(diethylamino)-7-[2-(4-hydroxyphenyl)diazen-1-yl]-5-phenyl-5λ^5,10-phenazin-5-ylium chloride
• Synonyms: Basic Black 2; Janus Black; Diazine Black; JANUS BLACK

Database IDs

• CAS Number: 4443-99-6
• MDL Number: MFCD00050077
• PubChem SID: 24871179; 162095371
• PubChem CID: 9891477
• Color Index Number: 11815

CALCULATED PROPERTIES

• Acid pKa: 8.40937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4298654
• LogD (pH = 7.4): 5.4561005
• Log P: 4.367676
• Molar Refractivity: 150.1336 cm^3
• Polarizability: 54.523792 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)
• Absorption Wavelength: λmax 584 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 65%
• Empirical Formula (Hill Notation): C28H26ClN5O

DETAILS

MP Biomedicals - 05213042

MP Biomedicals Rare Chemical collection