3,7-diamino-5-phenyl-5λ5,10-phenazin-5-ylium chloride

• ChemBase ID: 158556
• Molecular Formular: C18H15ClN4
• Molecular Mass: 322.7915
• Monoisotopic Mass: 322.09852418
• SMILES: c1ccc(cc1)[n+]1c2cc(ccc2nc2c1cc(cc2)N)N.[Cl-]
• Canonical SMILES: Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N.[Cl-]
• InChI: InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H
• InChIKey: SOUHUMACVWVDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-diamino-5-phenyl-5λ^5,10-phenazin-5-ylium chloride
• IUPAC Traditional name: 3,7-diamino-5-phenyl-5λ^5,10-phenazin-5-ylium chloride
• Synonyms: 2,8-Diamino-10-phenyl-phenazinium Chloride; Phenosafranin; 3,7-Diamino-5-phenylphenazinium chloride; Phenosafranin

Database IDs

• CAS Number: 81-93-6
• EC Number: 201-387-0
• MDL Number: MFCD00036335
• Beilstein Number: 3642082
• PubChem SID: 24851930; 162252692
• PubChem CID: 65732
• Color Index Number: 50200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2200736
• LogD (pH = 7.4): -0.21423928
• Log P: -0.21416438
• Molar Refractivity: 99.3087 cm^3
• Polarizability: 36.510395 Å^3
• Polar Surface Area: 68.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 519 nm

Safety Information

• RTECS: SG1630000
• 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, 80%
• Empirical Formula (Hill Notation): C18H15ClN4

DETAILS

Sigma Aldrich - 199648

Packaging
1 g in glass bottle

Toronto Research Chemicals - P318020

A bacterial stain used in microscopy.

REFERENCES

• Ramu, A., et al.: Biochem. Pharmacol., 42, 1699 (1991)
• Borole, A., et al.: Biotechnol. Lett., 30, 1367 (1991)