5-cyano-2,3-bis(4-methylphenyl)-3H-1,2λ5,3,4-tetrazol-2-ylium chloride

• ChemBase ID: 156059
• Molecular Formular: C16H14ClN5
• Molecular Mass: 311.76886
• Monoisotopic Mass: 311.09377315
• SMILES: Cc1ccc(cc1)n1nc(n[n+]1c1ccc(cc1)C)C#N.[Cl-]
• Canonical SMILES: N#Cc1n[n+](n(n1)c1ccc(cc1)C)c1ccc(cc1)C.[Cl-]
• InChI: InChI=1S/C16H14N5.ClH/c1-12-3-7-14(8-4-12)20-18-16(11-17)19-21(20)15-9-5-13(2)6-10-15;/h3-10H,1-2H3;1H/q+1;/p-1
• InChIKey: SSJZAXOTLCJNLF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2,3-bis(4-methylphenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium chloride
• IUPAC Traditional name: 5-cyano-2,3-bis(4-methylphenyl)-1,2λ^5,3,4-tetrazol-2-ylium chloride
• Synonyms: 5-Cyano-2,3-bis(4-methylphenyl)-2H-tetrazolium chloride; CTC; 5-Cyano-2,3-di-(p-tolyl)tetrazolium chloride

Database IDs

• CAS Number: 90217-02-0
• MDL Number: MFCD00467521
• Beilstein Number: 8954451
• PubChem SID: 24890005; 162250197
• PubChem CID: 2762687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7552258
• LogD (pH = 7.4): 1.7552258
• Log P: 1.7552258
• Molar Refractivity: 104.3568 cm^3
• Polarizability: 31.52444 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (HPLC)
• Empirical Formula (Hill Notation): C16H14ClN5

DETAILS

Sigma Aldrich - 94498

Other Notes
Redox dye producing a fluorescent formazan (only in solid state) upon reduction; used as cellular indicator of respiratory activity in cells.1,2