8-amino-N,N,7-trimethyl-2,10-dihydrophenazin-2-iminium chloride

• ChemBase ID: 107073
• Molecular Formular: C15H17ClN4
• Molecular Mass: 288.77528
• Monoisotopic Mass: 288.11417424
• SMILES: [Cl-].Cc1cc2c([nH]c3cc(=[N+](C)C)ccc3n2)cc1N
• Canonical SMILES: Cc1cc2nc3ccc(=[N+](C)C)cc3[nH]c2cc1N.[Cl-]
• InChI: InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,1-3H3,(H2,16,18);1H
• InChIKey: GIBXNAFNURIQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-N,N,7-trimethyl-2,10-dihydrophenazin-2-iminium chloride
• IUPAC Traditional name: 8-amino-N,N,7-trimethyl-10H-phenazin-2-iminium chloride
• Synonyms: NEUTRAL RED; Toluylene red; 3-AMINO-6-DIMETHYLAMINO-2-METHYL-PHENAZINE

Database IDs

• CAS Number: 553-24-2
• EC Number: 209-035-8
• PubChem SID: 162093476
• PubChem CID: 6097091

CALCULATED PROPERTIES

• Acid pKa: 10.554918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9331669
• LogD (pH = 7.4): -1.8880357
• Log P: -1.8874291
• Molar Refractivity: 96.4813 cm^3
• Polarizability: 28.888733 Å^3
• Polar Surface Area: 53.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290°C

Safety Information

• RTECS: SG1400000

DETAILS

MP Biomedicals - 05202446

MP Biomedicals Rare Chemical collection