4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol hydrate trihydrochloride

• ChemBase ID: 158752
• Molecular Formular: C25H29Cl3N6O2
• Molecular Mass: 551.89576
• Monoisotopic Mass: 550.14175724
• SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O.O.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O.O.Cl.Cl.Cl
• InChI: InChI=1S/C25H24N6O.3ClH.H2O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);3*1H;1H2
• InChIKey: MZWWAGMOVQUICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol hydrate trihydrochloride
• IUPAC Traditional name: 4-{5-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenol hydrate trihydrochloride
• Synonyms: 2′-(4-hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5′-bi-1H-benzimidazole trihydrochloride hydrate; bisBenzimide; Hoechst 33258

Database IDs

• CAS Number: 23491-45-4
• EC Number: 245-690-6
• MDL Number: MFCD00150076
• PubChem SID: 24888540; 162252888
• PubChem CID: 16218619

CALCULATED PROPERTIES

• Acid pKa: 9.627255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0494571
• LogD (pH = 7.4): 3.6265037
• Log P: 4.123655
• Molar Refractivity: 146.5418 cm^3
• Polarizability: 51.356815 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 343 nm

Safety Information

• RTECS: SM1140500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C25H24N6O · 3HCl · xH2O

DETAILS

Sigma Aldrich - 861405

Frequently Asked Questions
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Packaging
100, 500 mg in glass bottle